AT7
Summary
| Name: | 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monophosphate |
| Formula: | C10 H14 N8 O6 P |
| Formal charge: | 1 |
| Formula weight: | 373.242 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yladenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.2 | [(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]imino-azanylidene-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(\N=[N+]=[N@H])C3O |
| InChI | InChI | 1.03 | InChI=1S/C10H13N8O6P/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(24-10)1-23-25(20,21)22/h2-5,7,10,12,19H,1H2,(H3-,11,13,14,20,21,22)/p+1/t4-,5-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | YGVUMZRSEUFODO-QYYRPYCUSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3N=[N+]=N |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3N=[N+]=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)N=[N+]=N)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)N=[N+]=N)N |
