1U0
Summary
| Name: | 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate |
| Formula: | C15 H23 N3 O9 P2 S |
| Formal charge: | 0 |
| Formula weight: | 483.37 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.7.6 | 2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-5-[(1R)-1,2-bis(oxidanyl)ethyl]-3-methyl-thiophen-2-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)CO |
| InChI | InChI | 1.03 | InChI=1S/C15H23N3O9P2S/c1-8-11(5-10-6-17-9(2)18-15(10)16)14(12(20)7-19)30-13(8)3-4-26-29(24,25)27-28(21,22)23/h6,12,19-20H,3-5,7H2,1-2H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | AZNRIYLXMXTRTE-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc(Cc2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)CO)c(N)n1 |
| SMILES | CACTVS | 3.370 | Cc1ncc(Cc2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CO)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(sc(c1Cc2cnc(nc2N)C)[C@@H](CO)O)CCOP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(sc(c1Cc2cnc(nc2N)C)C(CO)O)CCOP(=O)(O)OP(=O)(O)O |
