7AT
Summary
| Name: | 1-(5-O-phosphono-beta-D-ribofuranosyl)-3-(1H-1,2,3-triazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| Synonyms: | 7-triazolyl-8-aza-7-deazaadenosine |
| Formula: | C12 H15 N8 O7 P |
| Formal charge: | 0 |
| Formula weight: | 414.271 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(5-O-phosphono-beta-D-ribofuranosyl)-3-(1H-1,2,3-triazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-5-[4-azanyl-3-(1H-1,2,3-triazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC4OC(n2nc(c1c(ncnc12)N)c3cnnn3)C(O)C4O |
| InChI | InChI | 1.03 | InChI=1S/C12H15N8O7P/c13-10-6-7(4-1-16-19-17-4)18-20(11(6)15-3-14-10)12-9(22)8(21)5(27-12)2-26-28(23,24)25/h1,3,5,8-9,12,21-22H,2H2,(H2,13,14,15)(H,16,17,19)(H2,23,24,25)/t5-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | WVKQOUHVRYIFOL-JJNLEZRASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(nc(c3[nH]nnc3)c12)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(nc(c3[nH]nnc3)c12)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c([nH]nn1)c2c3c(ncnc3n(n2)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c([nH]nn1)c2c3c(ncnc3n(n2)C4C(C(C(O4)COP(=O)(O)O)O)O)N |
