55T
Summary
| Name: | 5'-O-[(R)-[(S)-[3-(acetylamino)phenyl](phosphono)methoxy](hydroxy)phosphoryl]cytidine |
| Formula: | C18 H24 N4 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 550.35 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-[(S)-[3-(acetylamino)phenyl](phosphono)methoxy](hydroxy)phosphoryl]cytidine |
| OpenEye OEToolkits | 1.9.2 | [(S)-(3-acetamidophenyl)-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(C=CC(=NC1=O)N)C2C(C(C(O2)COP(=O)(O)OC(P(O)(=O)O)c3cc(ccc3)NC(C)=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H24N4O12P2/c1-9(23)20-11-4-2-3-10(7-11)17(35(27,28)29)34-36(30,31)32-8-12-14(24)15(25)16(33-12)22-6-5-13(19)21-18(22)26/h2-7,12,14-17,24-25H,8H2,1H3,(H,20,23)(H,30,31)(H2,19,21,26)(H2,27,28,29)/t12-,14-,15-,16-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | DIZKZDHPUBLUSO-NHMWIVBRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)Nc1cccc(c1)[C@@H](O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)Nc1cccc(c1)[CH](O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)Nc1cccc(c1)[C@@H](OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)Nc1cccc(c1)C(OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)P(=O)(O)O |
