TPU
Summary
| Name: | 2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL-1H-1,2,3-TRIAZOL-4-YL}ETHYL TRIHYDROGEN DIPHOSPHATE |
| Formula: | C11 H18 N6 O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 408.244 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.6.1 | 2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-methyl-1,2,3-triazol-4-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(OCCc1nnn(c1C)Cc2cnc(nc2N)C)O |
| SMILES_CANONICAL | CACTVS | 3.352 | Cc1ncc(Cn2nnc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1 |
| SMILES | CACTVS | 3.352 | Cc1ncc(Cn2nnc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | Cc1c(nnn1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | Cc1c(nnn1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H18N6O7P2/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)15-16-17(7)6-9-5-13-8(2)14-11(9)12/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,12,13,14)(H2,18,19,20) |
| InChIKey | InChI | 1.03 | WHMXQEYVWLIXHH-UHFFFAOYSA-N |
