A1CVS
Summary
| Name: | 1-{5-O-[(R)-hydroxy(phosphonomethyl)phosphoryl]-beta-D-ribofuranosyl}-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
| Formula: | C10 H16 N2 O10 P2 S |
| Formal charge: | 0 |
| Formula weight: | 418.254 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-{5-O-[(R)-hydroxy(phosphonomethyl)phosphoryl]-beta-D-ribofuranosyl}-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
| OpenEye OEToolkits | 3.1.0.0 | [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(4-oxidanylidene-2-sulfanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)CP(=O)(O)OCC1OC(N2C=CC(=O)NC2=S)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C10H16N2O10P2S/c13-6-1-2-12(10(25)11-6)9-8(15)7(14)5(22-9)3-21-24(19,20)4-23(16,17)18/h1-2,5,7-9,14-15H,3-4H2,(H,19,20)(H,11,13,25)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1 |
| InChIKey | InChI | 1.06 | VAZIBAQQXATRMK-ZOQUXTDFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=S |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=S |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(CP(=O)(O)O)O)O)O |
