MDV
Summary
| Name: | (7S,8S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydro-3H-imidazo[2,1-i]purine-7,8-diol |
| Formula: | C12 H16 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 389.258 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7S,8S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydro-3H-imidazo[2,1-i]purine-7,8-diol |
| OpenEye OEToolkits | 1.7.0 | [(2R,3S,5R)-5-[(7S,8S)-7,8-dihydroxy-7,8-dihydroimidazo[2,1-f]purin-3-yl]-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC4OC(n3cnc2c3N=CN1C2=NC(O)C1O)CC4O |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c2N=CN4[C@@H](O)[C@H](O)N=C34 |
| SMILES | CACTVS | 3.370 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2N=CN4[CH](O)[CH](O)N=C34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CN4C2=N[C@H]([C@@H]4O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CN4C2=NC(C4O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H16N5O8P/c18-5-1-7(25-6(5)2-24-26(21,22)23)16-3-13-8-9(16)14-4-17-10(8)15-11(19)12(17)20/h3-7,11-12,18-20H,1-2H2,(H2,21,22,23)/t5-,6+,7+,11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | MMGFTCXHWADSBK-BJMSXLCZSA-N |
