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5-Chlorouridine |
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ID: API-9329 CAS:2880-89-9 Supplier:APIchem SMILES:Clc1cn(C2O[C@@H]([C@@H](O)[C@H]2O)CO)c(=O)[nH]c1=O ChemMol.com FORMULA: C9H11ClN2O6
MASS: 278.6464
EXACT MASS: 278.0305638
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 O 4 O 5 O 6
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Cl 1 0.0000
O 2 3.7046 0.0000
O 3 4.7901 2.5875 0.0000
O 4 6.0457 2.5876 2.1756 0.0000
O 5 5.2550 2.0885 4.3154 3.1718 0.0000
O 6 4.0000 2.9963 1.2790 3.4092 5.0068 0.0000
O 7 2.0000 4.6586 4.6265 6.4403 6.5814 3.4641
N 8 2.6458 1.7820 2.1755 3.5201 3.8542 1.7320
N 9 2.6458 3.5129 2.9190 4.8529 5.5849 1.7320
C 10 4.3965 1.6180 1.0000 1.7819 3.3317 1.8366
C 11 5.0580 1.6180 1.7820 1.0000 2.6767 2.8219
C 12 3.4641 1.0000 1.7819 2.5876 3.0608 2.0000
C 13 4.7031 0.9999 2.5876 1.7820 1.7320 3.3804
C 14 5.3865 1.7819 3.5201 2.1756 1.0000 4.3771
C 15 3.0000 2.6767 1.9907 3.8542 4.7650 1.0000
C 16 1.7321 2.0886 3.1717 4.3154 3.9359 2.6457
C 17 1.0001 3.0883 3.8232 5.2267 4.8968 2.9999
C 18 1.7321 3.6779 3.7212 5.4573 5.6416 2.6457
H 19 5.0088 2.1026 0.9064 1.3312 3.5452 2.0833
H 20 5.2745 2.1025 1.3313 0.9063 3.2936 2.5192
H 21 3.5509 1.6153 1.3312 2.6833 3.6491 1.3812
H 22 4.4848 0.9063 3.0989 2.3794 1.2582 3.7487
H 23 5.7466 2.0508 3.2752 1.6411 1.5967 4.2686
H 24 5.9626 2.3985 4.0268 2.4210 1.0812 4.9495
H 25 5.4100 3.0316 0.6201 2.0050 4.5736 1.7627
H 26 6.4475 2.8490 2.7929 0.6200 2.9940 4.0155
H 27 1.8397 1.8744 3.4874 4.3267 3.4999 3.1408
H 28 3.1408 4.0543 3.1093 5.1674 6.1386 1.8397
H 29 5.7892 2.7084 4.8764 3.5568 0.6201 5.6113
O 7 N 8 N 9 C 10 C 11 C 12
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O 7 0.0000
N 8 3.0000 0.0000
N 9 1.7320 1.7320 0.0000
C 10 4.6586 1.7820 3.0883 0.0000
C 11 5.5613 2.5876 4.0553 0.9999 0.0000
C 12 4.0000 1.0000 2.6457 1.0000 1.6180 0.0000
C 13 5.5613 2.5876 4.2636 1.6180 1.0000 1.6180
C 14 6.4403 3.5201 5.2267 2.5876 1.7820 2.5876
C 15 2.6457 1.0000 1.0000 2.0886 3.0608 1.7320
C 16 2.6457 1.0000 2.0000 2.6767 3.3317 1.7320
C 17 1.7320 1.7320 1.7320 3.5129 4.2636 2.6457
C 18 1.0000 2.0000 1.0000 3.6779 4.5663 3.0000
H 19 5.1787 2.3794 3.5468 0.6200 0.9063 1.6153
H 20 5.5543 2.6832 3.9495 0.9063 0.6199 1.8210
H 21 3.7593 0.9063 2.2406 0.9064 1.8211 0.6200
H 22 5.5543 2.6832 4.4104 2.1026 1.6153 1.8210
H 23 6.6408 3.6583 5.3067 2.4337 1.4934 2.6728
H 24 7.0570 4.1398 5.8437 3.1347 2.2510 3.2016
H 25 5.1925 2.7929 3.4691 1.4158 1.9172 2.3266
H 26 6.9645 4.0024 5.4143 2.3266 1.4158 3.0316
H 27 3.1408 1.4158 2.6200 2.8379 3.3268 1.8397
H 28 1.8396 2.2900 0.6200 3.4493 4.4415 3.1407
H 29 7.1750 4.4734 6.2035 3.9055 3.1841 3.6771
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 3.3317 4.3154 0.0000
C 16 3.0608 3.8542 1.7320 0.0000
C 17 4.0553 4.8529 2.0000 1.0000 0.0000
C 18 4.5663 5.4573 1.7320 1.7320 1.0000 0.0000
H 19 1.8210 2.6832 2.5548 3.2937 4.1110 4.2150
H 20 1.6152 2.3793 2.9521 3.5451 4.4104 4.5790
H 21 2.1026 3.0989 1.2582 1.8699 2.6332 2.7741
H 22 0.6200 0.9063 3.5452 2.9521 3.9495 4.5790
H 23 1.0812 0.6200 4.3499 4.1332 5.1306 5.6446
H 24 1.5968 0.6200 4.9256 4.4611 5.4579 6.0756
H 25 2.8491 3.6991 2.5782 3.7868 4.4416 4.3098
H 26 1.9172 2.0051 4.4143 4.7308 5.6753 5.9729
H 27 2.8743 3.5518 2.2901 0.6201 1.4158 2.2901
H 28 4.7469 5.7277 1.4158 2.6199 2.2900 1.4157
H 29 2.2901 1.4158 5.3846 4.5297 5.4779 6.2443
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.4370 0.0000
H 21 1.4809 1.8120 0.0000
H 22 2.3961 2.2247 2.3961 0.0000
H 23 2.3875 2.0215 3.0967 1.3137 0.0000
H 24 3.1556 2.8067 3.6990 1.5091 0.7970 0.0000
H 25 1.0287 1.3374 1.9325 3.4161 3.3585 4.1437
H 26 1.9324 1.4982 3.2082 2.4419 1.3976 2.0945
H 27 3.4549 3.6405 2.1561 2.6478 3.9082 4.1363
H 28 3.8394 4.2617 2.6677 4.9401 5.7636 6.3396
H 29 4.0744 3.7902 4.2608 1.8651 1.9203 1.2046
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 2.6172 0.0000
H 27 4.0841 4.6750 0.0000
H 28 3.5978 5.7522 3.2400 0.0000
H 29 5.0985 3.2868 4.0710 6.7585 0.0000
ATOMIC CHARGES
Cl 1 -0.0764139713
O 2 -0.3456192708
O 3 -0.3846527065
O 4 -0.3864220752
O 5 -0.3923663991
O 6 -0.2463942751
O 7 -0.2661311107
N 8 -0.2700513365
N 9 -0.2736658655
C 10 0.1285898607
C 11 0.1135268043
C 12 0.1679901101
C 13 0.1125761539
C 14 0.0729995206
C 15 0.3314720990
C 16 0.0355321309
C 17 0.1214551629
C 18 0.2723741005
H 19 0.0665389753
H 20 0.0647374361
H 21 0.0866823371
H 22 0.0646521174
H 23 0.0583699528
H 24 0.0583699528
H 25 0.2100867165
H 26 0.2100046767
H 27 0.0827770693
H 28 0.1734738042
H 29 0.2095080295
BOND ANGLES
13 2 12 C3 O3 C3 108.001
2 12 21 O3 C3 HC 171.002
12 2 13 C3 O3 C3 108.001
2 13 14 O3 C3 C3 125.999
2 13 22 O3 C3 HC 62.999
11 10 3 C3 C3 O3 126.006
10 3 25 C3 O3 HO 119.995
12 10 3 C3 C3 O3 125.993
10 3 25 C3 O3 HO 119.995
19 10 3 HC C3 O3 63.006
10 3 25 C3 O3 HO 119.995
13 11 4 C3 C3 O3 126.001
11 4 26 C3 O3 HO 119.997
20 11 4 HC C3 O3 63.001
11 4 26 C3 O3 HO 119.997
29 5 14 HO O3 C3 120.006
5 14 23 O3 C3 HC 159.996
5 14 24 O3 C3 HC 79.999
14 5 29 C3 O3 HO 120.006
15 8 12 Car Nar C3 120.001
8 12 21 Nar C3 HC 62.997
16 8 12 Car Nar C3 120.001
8 12 21 Nar C3 HC 62.997
12 8 15 C3 Nar Car 120.001
16 8 15 Car Nar Car 119.999
12 8 16 C3 Nar Car 120.001
8 16 17 Nar Car Car 120.001
8 16 27 Nar Car HC 120.002
15 8 16 Car Nar Car 119.999
8 16 17 Nar Car Car 120.001
8 16 27 Nar Car HC 120.002
18 9 15 Car Nar Car 120.001
28 9 15 HC Nar Car 120.002
15 9 18 Car Nar Car 120.001
28 9 18 HC Nar Car 119.998
15 9 28 Car Nar HC 120.002
18 9 28 Car Nar HC 119.998
3 10 11 O3 C3 C3 126.006
10 11 4 C3 C3 O3 125.999
10 11 13 C3 C3 C3 108.000
10 11 20 C3 C3 HC 62.998
12 10 11 C3 C3 C3 108.001
10 11 4 C3 C3 O3 125.999
10 11 13 C3 C3 C3 108.000
10 11 20 C3 C3 HC 62.998
19 10 11 HC C3 C3 63.000
10 11 4 C3 C3 O3 125.999
10 11 13 C3 C3 C3 108.000
10 11 20 C3 C3 HC 62.998
3 10 12 O3 C3 C3 125.993
10 12 21 C3 C3 HC 63.004
11 10 12 C3 C3 C3 108.001
10 12 21 C3 C3 HC 63.004
19 10 12 HC C3 C3 171.001
10 12 21 C3 C3 HC 63.004
3 10 19 O3 C3 HC 63.006
11 10 19 C3 C3 HC 63.000
12 10 19 C3 C3 HC 171.001
4 11 13 O3 C3 C3 126.001
11 13 14 C3 C3 C3 126.001
11 13 22 C3 C3 HC 171.000
20 11 13 HC C3 C3 170.998
11 13 14 C3 C3 C3 126.001
11 13 22 C3 C3 HC 171.000
4 11 20 O3 C3 HC 63.001
13 11 20 C3 C3 HC 170.998
22 13 14 HC C3 C3 62.999
13 14 23 C3 C3 HC 80.002
13 14 24 C3 C3 HC 159.999
14 13 22 C3 C3 HC 62.999
24 14 23 HC C3 HC 79.997
23 14 24 HC C3 HC 79.997
27 16 17 HC Car Car 119.997
16 17 18 Car Car Car 120.001
17 16 27 Car Car HC 119.997
TORSION ANGLES
13 2 12 8 179.974
13 2 12 10 0.026
13 2 12 21 0.026
12 2 13 11 0.026
12 2 13 14 179.974
12 2 13 22 179.974
11 10 3 25 0.026
12 10 3 25 179.974
19 10 3 25 0.026
10 11 4 26 179.974
13 11 4 26 0.026
20 11 4 26 179.974
29 5 14 13 179.974
29 5 14 23 0.026
29 5 14 24 0.026
15 8 12 2 179.974
15 8 12 10 0.026
15 8 12 21 0.026
16 8 12 2 0.026
16 8 12 10 179.974
16 8 12 21 179.974
12 8 15 6 0.026
12 8 15 9 179.974
16 8 15 6 179.974
16 8 15 9 0.026
12 8 16 17 179.974
12 8 16 27 0.026
15 8 16 17 0.026
15 8 16 27 179.974
18 9 15 6 179.974
18 9 15 8 0.026
28 9 15 6 0.026
28 9 15 8 179.974
15 9 18 7 179.974
15 9 18 17 0.026
28 9 18 7 0.026
28 9 18 17 179.974
3 10 11 4 0.026
3 10 11 13 179.974
3 10 11 20 0.026
12 10 11 4 179.974
12 10 11 13 0.026
12 10 11 20 179.974
19 10 11 4 0.026
19 10 11 13 179.974
19 10 11 20 0.026
3 10 12 2 179.974
3 10 12 8 0.026
3 10 12 21 0.026
11 10 12 2 0.026
11 10 12 8 179.974
11 10 12 21 179.974
19 10 12 2 0.026
19 10 12 8 179.974
19 10 12 21 179.974
4 11 13 2 179.974
4 11 13 14 0.026
4 11 13 22 179.974
10 11 13 2 0.026
10 11 13 14 179.974
10 11 13 22 0.026
20 11 13 2 0.026
20 11 13 14 179.974
20 11 13 22 0.026
2 13 14 5 0.026
2 13 14 23 179.974
2 13 14 24 179.974
11 13 14 5 179.974
11 13 14 23 0.026
11 13 14 24 0.026
22 13 14 5 0.026
22 13 14 23 179.974
22 13 14 24 179.974
8 16 17 1 179.974
8 16 17 18 0.026
27 16 17 1 0.026
27 16 17 18 179.974
1 17 18 7 0.026
1 17 18 9 179.974
16 17 18 7 179.974
16 17 18 9 0.026
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: clockwise
C 12 is chiral: counterclockwise
C 13 is chiral: clockwise
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