0G8
Summary
| Name: | [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate |
| Formula: | C8 H13 N3 O9 P2 S |
| Formal charge: | 0 |
| Formula weight: | 389.216 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.7.6 | [(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CS2 |
| InChI | InChI | 1.03 | InChI=1S/C8H13N3O9P2S/c9-5-1-2-11(8(12)10-5)6-4-23-7(19-6)3-18-22(16,17)20-21(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H2,9,10,12)(H2,13,14,15)/t6-,7+/m0/s1 |
| InChIKey | InChI | 1.03 | AAHOBGDTTMOZKD-NKWVEPMBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.370 | NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C(OC(S1)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N |
