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Cytarabine |
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ID: API-38822 CAS:147-94-4 Supplier:APIchem SMILES:O1C(n2ccc(nc2=O)N)C(O)C(O)C1CO ChemMol.com FORMULA: C9H13N3O5
MASS: 243.2166
EXACT MASS: 243.0855205
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 N 6
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O 1 0.0000
O 2 2.5875 0.0000
O 3 2.5876 2.1756 0.0000
O 4 2.0885 4.3154 3.1718 0.0000
O 5 2.9963 1.2790 3.4092 5.0068 0.0000
N 6 1.7820 2.1755 3.5201 3.8542 1.7320 0.0000
N 7 3.5129 2.9190 4.8529 5.5849 1.7320 1.7320
N 8 4.6586 4.6265 6.4403 6.5814 3.4641 3.0000
C 9 1.6180 1.0000 1.7819 3.3317 1.8366 1.7820
C 10 1.6180 1.7820 1.0000 2.6767 2.8219 2.5876
C 11 1.0000 1.7819 2.5876 3.0608 2.0000 1.0000
C 12 0.9999 2.5876 1.7820 1.7320 3.3804 2.5876
C 13 1.7819 3.5201 2.1756 1.0000 4.3771 3.5201
C 14 2.0886 3.1717 4.3154 3.9359 2.6457 1.0000
C 15 2.6767 1.9907 3.8542 4.7650 1.0000 1.0000
C 16 3.0883 3.8232 5.2267 4.8968 2.9999 1.7320
C 17 3.6779 3.7212 5.4573 5.6416 2.6457 2.0000
H 18 2.1026 0.9064 1.3312 3.5452 2.0833 2.3794
H 19 2.1025 1.3313 0.9063 3.2936 2.5192 2.6832
H 20 1.6153 1.3312 2.6833 3.6491 1.3812 0.9063
H 21 0.9063 3.0989 2.3794 1.2582 3.7487 2.6832
H 22 2.0508 3.2752 1.6411 1.5967 4.2686 3.6583
H 23 2.3985 4.0268 2.4210 1.0812 4.9495 4.1398
H 24 3.0316 0.6201 2.0050 4.5736 1.7627 2.7929
H 25 2.8490 2.7929 0.6200 2.9940 4.0155 4.0024
H 26 1.8744 3.4874 4.3267 3.4999 3.1408 1.4158
H 27 2.7084 4.8764 3.5568 0.6201 5.6113 4.4734
H 28 3.4493 4.4209 5.7277 5.0988 3.6200 2.2901
H 29 4.9053 5.1315 6.8532 6.7330 4.0130 3.3533
H 30 5.0794 4.7489 6.6806 7.0573 3.5191 3.3533
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 1.7320 0.0000
C 9 3.0883 4.6586 0.0000
C 10 4.0553 5.5613 0.9999 0.0000
C 11 2.6457 4.0000 1.0000 1.6180 0.0000
C 12 4.2636 5.5613 1.6180 1.0000 1.6180 0.0000
C 13 5.2267 6.4403 2.5876 1.7820 2.5876 1.0000
C 14 2.0000 2.6457 2.6767 3.3317 1.7320 3.0608
C 15 1.0000 2.6457 2.0886 3.0608 1.7320 3.3317
C 16 1.7320 1.7320 3.5129 4.2636 2.6457 4.0553
C 17 1.0000 1.0000 3.6779 4.5663 3.0000 4.5663
H 18 3.5468 5.1787 0.6200 0.9063 1.6153 1.8210
H 19 3.9495 5.5543 0.9063 0.6199 1.8210 1.6152
H 20 2.2406 3.7593 0.9064 1.8211 0.6200 2.1026
H 21 4.4104 5.5543 2.1026 1.6153 1.8210 0.6200
H 22 5.3067 6.6408 2.4337 1.4934 2.6728 1.0812
H 23 5.8437 7.0570 3.1347 2.2510 3.2016 1.5968
H 24 3.4691 5.1925 1.4158 1.9172 2.3266 2.8491
H 25 5.4143 6.9645 2.3266 1.4158 3.0316 1.9172
H 26 2.6200 3.1408 2.8379 3.3268 1.8397 2.8743
H 27 6.2035 7.1750 3.9055 3.1841 3.6771 2.2901
H 28 2.2901 1.8397 4.0544 4.7469 3.1408 4.4416
H 29 2.2901 0.6201 5.0794 5.9400 4.3433 5.8489
H 30 1.8397 0.6200 4.9054 5.8489 4.3433 5.9400
C 13 C 14 C 15 C 16 C 17 H 18
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C 13 0.0000
C 14 3.8542 0.0000
C 15 4.3154 1.7320 0.0000
C 16 4.8529 1.0000 2.0000 0.0000
C 17 5.4573 1.7320 1.7320 1.0000 0.0000
H 18 2.6832 3.2937 2.5548 4.1110 4.2150 0.0000
H 19 2.3793 3.5451 2.9521 4.4104 4.5790 0.4370
H 20 3.0989 1.8699 1.2582 2.6332 2.7741 1.4809
H 21 0.9063 2.9521 3.5452 3.9495 4.5790 2.3961
H 22 0.6200 4.1332 4.3499 5.1306 5.6446 2.3875
H 23 0.6200 4.4611 4.9256 5.4579 6.0756 3.1556
H 24 3.6991 3.7868 2.5782 4.4416 4.3098 1.0287
H 25 2.0051 4.7308 4.4143 5.6753 5.9729 1.9324
H 26 3.5518 0.6201 2.2901 1.4158 2.2901 3.4549
H 27 1.4158 4.5297 5.3846 5.4779 6.2443 4.0744
H 28 5.1674 1.4158 2.6200 0.6201 1.4158 4.6627
H 29 6.6805 2.8292 3.1408 1.8397 1.4158 5.6266
H 30 6.8532 3.1407 2.8292 2.2900 1.4158 5.3833
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.8120 0.0000
H 21 2.2247 2.3961 0.0000
H 22 2.0215 3.0967 1.3137 0.0000
H 23 2.8067 3.6990 1.5091 0.7970 0.0000
H 24 1.3374 1.9325 3.4161 3.3585 4.1437 0.0000
H 25 1.4982 3.2082 2.4419 1.3976 2.0945 2.6172
H 26 3.6405 2.1561 2.6478 3.9082 4.1363 4.0841
H 27 3.7902 4.2608 1.8651 1.9203 1.2046 5.0985
H 28 4.9401 3.1964 4.2617 5.4992 5.7556 5.0405
H 29 5.9836 4.1732 5.7805 6.9296 7.2896 5.7133
H 30 5.7805 4.0285 5.9836 7.0113 7.4727 5.2793
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 4.6750 0.0000
H 27 3.2868 4.0710 0.0000
H 28 6.1464 1.6200 5.6521 0.0000
H 29 7.3534 3.2380 7.3088 1.7320 0.0000
H 30 7.2304 3.6739 7.6599 2.4522 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.3456191679
O 2 -0.3846527060
O 3 -0.3864220752
O 4 -0.3923663991
O 5 -0.2443610398
N 6 -0.2699983354
N 7 -0.1783355731
N 8 -0.3429561839
C 9 0.1285899628
C 10 0.1135268048
C 11 0.1679957990
C 12 0.1125761545
C 13 0.0729995206
C 14 0.0152329946
C 15 0.3521723903
C 16 -0.0055871588
C 17 0.1229789876
H 18 0.0665389758
H 19 0.0647374361
H 20 0.0866824359
H 21 0.0646521174
H 22 0.0583699528
H 23 0.0583699528
H 24 0.2100867165
H 25 0.2100046767
H 26 0.0812279011
H 27 0.2095080295
H 28 0.0666295625
H 29 0.1437091339
H 30 0.1437091339
BOND ANGLES
12 1 11 C3 O3 C3 108.001
1 11 20 O3 C3 HC 171.002
11 1 12 C3 O3 C3 108.001
1 12 13 O3 C3 C3 125.999
1 12 21 O3 C3 HC 62.999
24 2 9 HO O3 C3 119.995
2 9 10 O3 C3 C3 126.006
2 9 11 O3 C3 C3 125.993
2 9 18 O3 C3 HC 63.006
9 2 24 C3 O3 HO 119.995
25 3 10 HO O3 C3 119.997
3 10 12 O3 C3 C3 126.001
3 10 19 O3 C3 HC 63.001
10 3 25 C3 O3 HO 119.997
27 4 13 HO O3 C3 120.006
4 13 22 O3 C3 HC 159.996
4 13 23 O3 C3 HC 79.999
13 4 27 C3 O3 HO 120.006
14 6 11 Car Nar C3 120.001
6 11 20 Nar C3 HC 62.997
15 6 11 Car Nar C3 120.001
6 11 20 Nar C3 HC 62.997
11 6 14 C3 Nar Car 120.001
6 14 16 Nar Car Car 120.001
6 14 26 Nar Car HC 120.002
15 6 14 Car Nar Car 119.999
6 14 16 Nar Car Car 120.001
6 14 26 Nar Car HC 120.002
11 6 15 C3 Nar Car 120.001
14 6 15 Car Nar Car 119.999
17 7 15 Car Nar Car 120.001
15 7 17 Car Nar Car 120.001
29 8 17 HC Npl Car 119.997
30 8 17 HC Npl Car 120.002
17 8 29 Car Npl HC 119.997
30 8 29 HC Npl HC 120.001
17 8 30 Car Npl HC 120.002
29 8 30 HC Npl HC 120.001
11 9 10 C3 C3 C3 108.001
9 10 12 C3 C3 C3 108.000
9 10 19 C3 C3 HC 62.998
18 9 10 HC C3 C3 63.000
9 10 12 C3 C3 C3 108.000
9 10 19 C3 C3 HC 62.998
10 9 11 C3 C3 C3 108.001
9 11 20 C3 C3 HC 63.004
18 9 11 HC C3 C3 171.001
9 11 20 C3 C3 HC 63.004
10 9 18 C3 C3 HC 63.000
11 9 18 C3 C3 HC 171.001
19 10 12 HC C3 C3 170.998
10 12 13 C3 C3 C3 126.001
10 12 21 C3 C3 HC 171.000
12 10 19 C3 C3 HC 170.998
21 12 13 HC C3 C3 62.999
12 13 22 C3 C3 HC 80.002
12 13 23 C3 C3 HC 159.999
13 12 21 C3 C3 HC 62.999
23 13 22 HC C3 HC 79.997
22 13 23 HC C3 HC 79.997
26 14 16 HC Car Car 119.997
14 16 17 Car Car Car 120.001
14 16 28 Car Car HC 119.997
16 14 26 Car Car HC 119.997
28 16 17 HC Car Car 120.002
17 16 28 Car Car HC 120.002
TORSION ANGLES
12 1 11 6 179.974
12 1 11 9 0.026
12 1 11 20 0.026
11 1 12 10 0.026
11 1 12 13 179.974
11 1 12 21 179.974
24 2 9 10 0.026
24 2 9 11 179.974
24 2 9 18 0.026
25 3 10 9 179.974
25 3 10 12 0.026
25 3 10 19 179.974
27 4 13 12 179.974
27 4 13 22 0.026
27 4 13 23 0.026
14 6 11 1 0.026
14 6 11 9 179.974
14 6 11 20 179.974
15 6 11 1 179.974
15 6 11 9 0.026
15 6 11 20 0.026
11 6 14 16 179.974
11 6 14 26 0.026
15 6 14 16 0.026
15 6 14 26 179.974
11 6 15 5 0.026
11 6 15 7 179.974
14 6 15 5 179.974
14 6 15 7 0.026
17 7 15 5 179.974
17 7 15 6 0.026
15 7 17 8 179.974
15 7 17 16 0.026
29 8 17 7 179.974
29 8 17 16 0.026
30 8 17 7 0.026
30 8 17 16 179.974
2 9 10 3 0.026
2 9 10 12 179.974
2 9 10 19 0.026
11 9 10 3 179.974
11 9 10 12 0.026
11 9 10 19 179.974
18 9 10 3 0.026
18 9 10 12 179.974
18 9 10 19 0.026
2 9 11 1 179.974
2 9 11 6 0.026
2 9 11 20 0.026
10 9 11 1 0.026
10 9 11 6 179.974
10 9 11 20 179.974
18 9 11 1 0.026
18 9 11 6 179.974
18 9 11 20 179.974
3 10 12 1 179.974
3 10 12 13 0.026
3 10 12 21 179.974
9 10 12 1 0.026
9 10 12 13 179.974
9 10 12 21 0.026
19 10 12 1 0.026
19 10 12 13 179.974
19 10 12 21 0.026
1 12 13 4 0.026
1 12 13 22 179.974
1 12 13 23 179.974
10 12 13 4 179.974
10 12 13 22 0.026
10 12 13 23 0.026
21 12 13 4 0.026
21 12 13 22 179.974
21 12 13 23 179.974
6 14 16 17 0.026
6 14 16 28 179.974
26 14 16 17 179.974
26 14 16 28 0.026
14 16 17 7 0.026
14 16 17 8 179.974
28 16 17 7 179.974
28 16 17 8 0.026
CHIRAL ATOMS
C 9 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
C 12 is chiral: counterclockwise
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