BZG
Summary
| Name: | 6-(BENZYLOXY)-9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-9H-PURIN-2-AMINE |
| Synonyms: | O6-BENZYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE |
| Formula: | C17 H20 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 437.344 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-(benzyloxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-(2-azanyl-6-phenylmethoxy-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC4OC(n3cnc2c3nc(nc2OCc1ccccc1)N)CC4O |
| InChI | InChI | 1.03 | InChI=1S/C17H20N5O7P/c18-17-20-15-14(16(21-17)27-7-10-4-2-1-3-5-10)19-9-22(15)13-6-11(23)12(29-13)8-28-30(24,25)26/h1-5,9,11-13,23H,6-8H2,(H2,18,20,21)(H2,24,25,26)/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | QWBOXDSUUMFHFW-YNEHKIRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1nc(OCc2ccccc2)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)c3n1 |
| SMILES | CACTVS | 3.370 | Nc1nc(OCc2ccccc2)c3ncn([CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4)c3n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)COc2c3c(nc(n2)N)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)COc2c3c(nc(n2)N)n(cn3)C4CC(C(O4)COP(=O)(O)O)O |
