3R2
Summary
| Name: | 2'-deoxy-5'-O-[(R)-{[(R)-{[(1S,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3,4-dihydrothymidine |
| Formula: | C17 H28 N2 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 530.357 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5'-O-[(R)-{[(R)-{[(1S,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3,4-dihydrothymidine |
| OpenEye OEToolkits | 1.7.6 | [(1S,3S,4R,5R)-3-methyl-4,5-bis(oxidanyl)cyclohexyl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OC1CC(C)C(O)C(O)C1)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C17H28N2O13P2/c1-8-3-10(4-12(21)15(8)22)31-34(27,28)32-33(25,26)29-7-13-11(20)5-14(30-13)19-6-9(2)16(23)18-17(19)24/h6,8,10-15,20-22H,3-5,7H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t8-,10-,11-,12+,13+,14+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | CWVOKCJHBPKJQP-PVMIAKCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](C[C@@H](O)[C@@H]1O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](C[CH](O)[CH]1O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C[C@@H](C[C@H]([C@@H]1O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CC(CC(C1O)O)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O |
