1WA
Summary
| Name: | 2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium |
| Formula: | C10 H16 N5 O7 P |
| Formal charge: | 2 |
| Formula weight: | 349.237 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-(2-azanyl-4-oxidanyl-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium-8-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC([n+]2c1NC(=NC(O)=[n+]1cc2)N)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C10H14N5O7P/c11-8-12-9-14(1-2-15(9)10(17)13-8)7-3-5(16)6(22-7)4-21-23(18,19)20/h1-2,5-7,16H,3-4H2,(H4,11,13,17,18,19,20)/p+2/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | ZQGLFPASUDBGAQ-RRKCRQDMSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1[nH]c2[n+](cc[n+]2c(O)n1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.385 | Nc1[nH]c2[n+](cc[n+]2c(O)n1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c[n+]-2c(nc([nH]c2[n+]1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c[n+]-2c(nc([nH]c2[n+]1C3CC(C(O3)COP(=O)(O)O)O)N)O |
