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1-[1,3-bis(hydroxymethyl)-2,5-dioxo-imidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea
1-[1,3-bis(hydroxymethyl)-2,5-dioxo-imidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea ID: AN-36631
CAS:78491-02-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1N(C(=O)N(C1N(CO)C(=O)NCO)CO)CO	62277
FORMULA: C8H14N4O7
MASS: 278.2194
EXACT MASS: 278.0862488
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.5201     0.0000 
   O   3    4.3155     1.9908     0.0000 
   O   4    2.9191     5.2267     4.8208     0.0000 
   O   5    3.1718     1.9909     3.9360     5.7644     0.0000 
   O   6    3.7189     3.4093     2.0950     3.0000     4.8973     0.0000 
   O   7    5.5229     6.3804     5.0076     3.0000     7.6519     2.9999 
   N   8    2.5877     1.7819     1.7320     3.5129     3.0609     1.8366 
   N   9    2.1756     3.5201     3.1718     1.7320     4.3155     1.7321 
   N  10    1.7820     1.7820     3.0609     4.0554     1.7320     3.3806 
   N  11    3.8234     4.8529     3.8169     1.7321     5.9656     1.7320 
   C  12    1.7820     2.5876     2.6767     2.6457     3.3318     2.0000 
   C  13    1.0000     2.5876     3.3318     3.0883     2.6767     2.9964 
   C  14    2.5876     0.9999     2.0886     4.2636     2.0886     2.8220 
   C  15    3.5202     2.1755     1.0000     3.8234     3.8543     1.2791 
   C  16    1.9909     4.3155     4.1647     0.9999     4.7651     2.6458 
   C  17    2.1755     2.1756     3.8543     4.8529     1.0001     4.3772 
   C  18    3.1718     3.8542     2.9449     2.0000     5.0064     1.0000 
   C  19    4.7901     5.3865     4.0225     2.6457     6.7104     2.0000 
   H  20    1.2030     3.2982     3.5229     2.1169     3.6481     2.5641 
   H  21    4.0269     2.7118     1.0813     3.9303     4.4612     1.0352 
   H  22    3.2752     2.6441     1.5968     3.2297     4.1333     0.7773 
   H  23    1.9076     4.7140     4.7297     1.0813     4.9336     3.2657 
   H  24    1.3769     3.9183     4.0380     1.5968     4.1976     2.8114 
   H  25    1.6410     2.6441     4.1333     4.4500     1.5968     4.3574 
   H  26    2.4210     2.7118     4.4612     5.2465     1.0812     4.9765 
   H  27    3.7290     5.2133     4.3415     1.2346     6.1549     2.2900 
   H  28    4.8764     2.5600     0.6200     5.1261     4.5298     2.2218 
   H  29    3.1094     5.7278     5.4204     0.6201     6.1142     3.6200 
   H  30    3.5567     2.5600     4.5298     6.2656     0.6200     5.5138 
   H  31    4.5815     4.8416     3.4115     2.8113     6.2562     1.4331 
   H  32    5.3198     5.5980     4.0587     3.2657     7.0504     2.1943 
   H  33    6.1066     6.7618     5.2632     3.6200     8.1259     3.3533 

              O   7      N   8      N   9      N  10      N  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    4.6797     0.0000 
   N   9    3.4641     1.7820     0.0000 
   N  10    5.9717     1.6181     2.5876     0.0000 
   N  11    1.7320     3.0884     1.7321     4.2637     0.0000 
   C  12    4.3588     1.0001     0.9999     1.6181     2.6457     0.0000 
   C  13    5.2445     1.6181     1.7821     1.0000     3.5129     1.0001 
   C  14    5.6742     1.0000     2.5876     1.0000     4.0554     1.6181 
   C  15    4.2788     1.0000     2.1756     2.5877     2.9191     1.7821 
   C  16    3.6055     2.6768     1.0000     3.0609     2.0000     1.7320 
   C  17    6.9459     2.5876     3.5201     0.9999     5.2268     2.5876 
   C  18    2.6457     2.0886     1.0000     3.3318     1.0001     1.7320 
   C  19    0.9999     3.7046     2.6458     5.0580     1.0000     3.4641 
   H  20    4.3885     1.8444     0.9751     1.9419     2.6656     0.8500 
   H  21    3.9311     1.5967     2.4210     3.2017     2.7672     2.2510 
   H  22    3.7406     1.0812     1.6410     2.6729     2.3114     1.4934 
   H  23    4.0024     3.1693     1.5968     3.2946     2.5069     2.1828 
   H  24    4.1712     2.4139     1.0813     2.5234     2.5069     1.4156 
   H  25    6.7378     2.6729     3.2752     1.0812     5.0063     2.4338 
   H  26    7.4787     3.2017     4.0269     1.5968     5.7511     3.1348 
   H  27    1.8396     3.4315     1.8397     4.4272     0.6200     2.8291 
   H  28    4.9471     2.2901     3.5568     3.6772     3.9450     3.1840 
   H  29    3.3533     4.0544     2.2901     4.4417     2.2901     3.1408 
   H  30    8.2449     3.6771     4.8764     2.2900     6.5483     3.9056 
   H  31    1.5967     3.2124     2.4059     4.6503     1.0812     3.1021 
   H  32    1.0812     4.0011     3.1512     5.4471     1.5967     3.8917 
   H  33    0.6201     5.1108     4.0131     6.4713     2.2901     4.8708 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.6180     0.0000 
   C  15    2.5877     1.7820     0.0000 
   C  16    2.0887     3.3318     3.1719     0.0000 
   C  17    1.7819     1.7820     3.5202     3.8543     0.0000 
   C  18    2.6767     3.0608     1.9908     1.7320     4.3154     0.0000 
   C  19    4.3965     4.7031     3.2789     3.0000     6.0457     1.7321 
   H  20    0.9751     2.2991     2.6038     1.1194     2.7536     1.9689 
   H  21    3.1347     2.3986     0.6200     3.4137     4.1398     1.9656 
   H  22    2.4337     2.0508     0.6200     2.6398     3.6583     1.3711 
   H  23    2.2947     3.7158     3.7463     0.6200     3.9745     2.3451 
   H  24    1.5291     2.9195     3.0800     0.6201     3.2652     2.0295 
   H  25    1.4933     2.0509     3.6584     3.4639     0.6200     4.1543 
   H  26    2.2510     2.3986     4.1399     4.2587     0.6200     4.8667 
   H  27    3.5833     4.3522     3.4042     1.7732     5.3489     1.4158 
   H  28    3.9056     2.7084     1.4158     4.5568     4.4734     3.1702 
   H  29    3.4494     4.7470     4.4211     1.4158     5.1675     2.6200 
   H  30    3.1840     2.7084     4.4734     5.2661     1.4158     5.5994 
   H  31    4.0756     4.2116     2.7025     2.9560     5.6480     1.4156 
   H  32    4.8569     4.9985     3.4362     3.5889     6.4444     2.1829 
   H  33    5.7848     6.1106     4.6170     4.2100     7.4562     3.1409 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    3.6098     0.0000 
   H  21    2.9427     3.0193     0.0000 
   H  22    2.7440     2.2295     0.7971     0.0000 
   H  23    3.4978     1.4177     4.0177     3.2357     0.0000 
   H  24    3.4978     0.6208     3.4250     2.6285     0.7970     0.0000 
   H  25    5.8817     2.4110     4.2674     3.6927     3.5098     2.8534 
   H  26    6.5987     3.1941     4.7595     4.2674     4.3041     3.6498 
   H  27    1.4158     2.6564     3.3185     2.7853     2.1694     2.3584 
   H  28    3.9952     4.0161     1.2046     1.9203     5.1448     4.4943 
   H  29    3.1408     2.5086     4.5456     3.8350     1.2047     1.9203 
   H  30    7.3112     4.1589     5.0791     4.7515     5.3879     4.6805 
   H  31    0.6200     3.3801     2.3344     2.2006     3.5152     3.3740 
   H  32    0.6200     4.1253     3.0062     2.9704     4.1033     4.0619 
   H  33    1.4158     4.9556     4.2071     4.1198     4.6187     4.7659 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    5.0611     5.8334     0.0000 
   H  28    4.7516     5.0791     4.5119     0.0000 
   H  29    4.7133     5.5082     1.7321     5.7386     0.0000 
   H  30    1.9203     1.2045     6.7152     5.1154     6.5828     0.0000 
   H  31    5.5358     6.2214     1.6620     3.3753     3.3700     6.8655 
   H  32    6.3249     7.0161     2.0354     3.9361     3.7575     7.6607 
   H  33    7.2755     8.0030     2.4522     5.1329     3.9666     8.7270 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    1.9203     1.2046     0.0000 



ATOMIC CHARGES
   O   1   -0.2711798540
   O   2   -0.2517964127
   O   3   -0.3768150298
   O   4   -0.3768152458
   O   5   -0.3764455729
   O   6   -0.2524586242
   O   7   -0.3771004461
   N   8   -0.2347555304
   N   9   -0.2352526060
   N  10   -0.1989206201
   N  11   -0.2764838635
   C  12    0.1789355102
   C  13    0.2640554289
   C  14    0.3164680365
   C  15    0.1162067943
   C  16    0.1161901723
   C  17    0.1213387643
   C  18    0.3073565640
   C  19    0.1113135450
   H  20    0.0813993869
   H  21    0.0770396122
   H  22    0.0770396122
   H  23    0.0770394052
   H  24    0.0770394052
   H  25    0.0774113441
   H  26    0.0774113441
   H  27    0.1524421768
   H  28    0.2114558378
   H  29    0.2114558368
   H  30    0.2114698721
   H  31    0.0767544019
   H  32    0.0767544019
   H  33    0.2114463525


BOND ANGLES
  15    3   28   C3   O3   HO    120.001
  16    4   29   C3   O3   HO    120.000
  17    5   30   C3   O3   HO    120.000
  19    7   33   C3   O3   HO    120.008
  12    8   14   C3  Nam   C2    108.001
  12    8   15   C3  Nam   C3    125.998
  14    8   15   C2  Nam   C3    126.001
  12    9   16   C3  Nam   C3    120.003
  12    9   18   C3  Nam   C2    120.000
  16    9   18   C3  Nam   C2    119.997
  13   10   14   C2  Nam   C2    107.998
  13   10   17   C2  Nam   C3    125.997
  14   10   17   C2  Nam   C3    126.005
  18   11   19   C2  Nam   C3    120.004
  18   11   27   C2  Nam   HC    119.990
  19   11   27   C3  Nam   HC    120.006
   8   12    9  Nam   C3  Nam    126.002
   8   12   13  Nam   C3   C2    107.994
   8   12   20  Nam   C3   HC    170.993
   9   12   13  Nam   C3   C2    126.004
   9   12   20  Nam   C3   HC     63.005
  13   12   20   C2   C3   HC     62.999
   1   13   10   O2   C2  Nam    126.001
   1   13   12   O2   C2   C3    125.995
  10   13   12  Nam   C2   C3    108.004
   2   14    8   O2   C2  Nam    125.999
   2   14   10   O2   C2  Nam    125.998
   8   14   10  Nam   C2  Nam    108.003
   3   15    8   O3   C3  Nam    120.001
   3   15   21   O3   C3   HC     80.004
   3   15   22   O3   C3   HC    160.002
   8   15   21  Nam   C3   HC    159.996
   8   15   22  Nam   C3   HC     79.997
  21   15   22   HC   C3   HC     79.999
   4   16    9   O3   C3  Nam    120.003
   4   16   23   O3   C3   HC     80.009
   4   16   24   O3   C3   HC    159.995
   9   16   23  Nam   C3   HC    159.988
   9   16   24  Nam   C3   HC     80.001
  23   16   24   HC   C3   HC     79.986
   5   17   10   O3   C3  Nam    119.999
   5   17   25   O3   C3   HC    159.995
   5   17   26   O3   C3   HC     79.989
  10   17   25  Nam   C3   HC     80.006
  10   17   26  Nam   C3   HC    160.012
  25   17   26   HC   C3   HC     80.006
   6   18    9   O2   C2  Nam    120.005
   6   18   11   O2   C2  Nam    119.992
   9   18   11  Nam   C2  Nam    120.004
   7   19   11   O3   C3  Nam    120.000
   7   19   31   O3   C3   HC    160.003
   7   19   32   O3   C3   HC     80.001
  11   19   31  Nam   C3   HC     79.997
  11   19   32  Nam   C3   HC    159.999
  31   19   32   HC   C3   HC     80.003


TORSION ANGLES
  28    3   15    8    179.974
  28    3   15   21      0.026
  28    3   15   22      0.026
  29    4   16    9    179.974
  29    4   16   23      0.026
  29    4   16   24      0.026
  30    5   17   10    179.974
  30    5   17   25      0.026
  30    5   17   26      0.026
  33    7   19   11    179.974
  33    7   19   31      0.026
  33    7   19   32      0.026
  14    8   12    9    179.974
  14    8   12   13      0.026
  14    8   12   20      0.026
  15    8   12    9      0.026
  15    8   12   13    179.974
  15    8   12   20    179.974
  12    8   14    2    179.974
  12    8   14   10      0.026
  15    8   14    2      0.026
  15    8   14   10    179.974
  12    8   15    3    179.974
  12    8   15   21      0.026
  12    8   15   22      0.026
  14    8   15    3      0.026
  14    8   15   21    179.974
  14    8   15   22    179.974
  16    9   12    8    179.974
  16    9   12   13      0.026
  16    9   12   20      0.026
  18    9   12    8      0.026
  18    9   12   13    179.974
  18    9   12   20    179.974
  12    9   16    4    179.974
  12    9   16   23      0.026
  12    9   16   24      0.026
  18    9   16    4      0.026
  18    9   16   23    179.974
  18    9   16   24    179.974
  12    9   18    6      0.026
  12    9   18   11    179.974
  16    9   18    6    179.974
  16    9   18   11      0.026
  14   10   13    1    179.974
  14   10   13   12      0.026
  17   10   13    1      0.026
  17   10   13   12    179.974
  13   10   14    2    179.974
  13   10   14    8      0.026
  17   10   14    2      0.026
  17   10   14    8    179.974
  13   10   17    5    179.974
  13   10   17   25      0.026
  13   10   17   26      0.026
  14   10   17    5      0.026
  14   10   17   25    179.974
  14   10   17   26    179.974
  19   11   18    6      0.026
  19   11   18    9    179.974
  27   11   18    6    179.974
  27   11   18    9      0.026
  18   11   19    7    179.974
  18   11   19   31      0.026
  18   11   19   32      0.026
  27   11   19    7      0.026
  27   11   19   31    179.974
  27   11   19   32    179.974
   8   12   13    1    179.974
   8   12   13   10      0.026
   9   12   13    1      0.026
   9   12   13   10    179.974
  20   12   13    1      0.026
  20   12   13   10    179.974


CHIRAL ATOMS
  20   12   13   10    179.974