ITT
Summary
| Name: | INOSINE 5'-TRIPHOSPHATE |
| Synonyms: | INOSINE TRIPHOSPHATE |
| Formula: | C10 H15 N4 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 508.166 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-ol |
| OpenEye OEToolkits | 1.5.0 | [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxypurin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2ncnc1O)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)n2cnc3c(O)ncnc23 |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(O)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc2c(c(n1)O)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | HAEJPQIATWHALX-KQYNXXCUSA-N |
