INJ
Summary
| Name: | 5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-PENTYL-PHOSPHONIC ACID |
| Formula: | C14 H26 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 411.345 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-deoxy-1-{[2,6-dihydroxy-5-(5-phosphonopentyl)pyrimidin-4-yl]amino}-D-ribitol |
| OpenEye OEToolkits | 1.5.0 | 5-[2,4-dihydroxy-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pyrimidin-5-yl]pentylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)CCCCCc1c(O)nc(O)nc1NCC(O)C(O)C(O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1nc(O)nc(O)c1CCCCC[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | OC[CH](O)[CH](O)[CH](O)CNc1nc(O)nc(O)c1CCCCC[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CCc1c(nc(nc1O)O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O)CCP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CCc1c(nc(nc1O)O)NCC(C(C(CO)O)O)O)CCP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1 |
| InChIKey | InChI | 1.03 | BMATWAHJJFXMFA-AXFHLTTASA-N |
