DZM
Summary
| Name: | 3-deaza-3-methyladenine |
| Synonyms: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7-methyl-1H-imidazo[4,5-c]pyridin-4-amine |
| Formula: | C12 H17 N4 O6 P |
| Formal charge: | 0 |
| Formula weight: | 344.26 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7-methyl-1H-imidazo[4,5-c]pyridin-4-amine |
| OpenEye OEToolkits | 1.6.1 | [(2R,3S,5R)-5-(4-azanyl-7-methyl-imidazo[4,5-c]pyridin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(O)(O)OCC3OC(n1cnc2c1c(cnc2N)C)CC3O |
| SMILES_CANONICAL | CACTVS | 3.352 | Cc1cnc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c12 |
| SMILES | CACTVS | 3.352 | Cc1cnc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cnc(c2c1n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cnc(c2c1n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C12H17N4O6P/c1-6-3-14-12(13)10-11(6)16(5-15-10)9-2-7(17)8(22-9)4-21-23(18,19)20/h3,5,7-9,17H,2,4H2,1H3,(H2,13,14)(H2,18,19,20)/t7-,8+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | IQDCOTYILQNADN-DJLDLDEBSA-N |
