DOI
Summary
| Name: | 9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-(PHOSPHONOOXY)-9H-PURINE |
| Synonyms: | 2'-DEOXY-IMP |
| Formula: | C10 H14 N4 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 412.186 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(phosphonooxy)-9H-purine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-(6-phosphonooxypurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)Oc3ncnc1c3ncn1C2OC(C(O)C2)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23 |
| SMILES | CACTVS | 3.341 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc2c(c(n1)OP(=O)(O)O)ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc2c(c(n1)OP(=O)(O)O)ncn2C3CC(C(O3)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H14N4O10P2/c15-5-1-7(23-6(5)2-22-25(16,17)18)14-4-13-8-9(14)11-3-12-10(8)24-26(19,20)21/h3-7,15H,1-2H2,(H2,16,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | GEECATYOCBMMIR-RRKCRQDMSA-N |
