705
Summary
| Name: | N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide |
| Formula: | C28 H29 F N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 564.565 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-propyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine |
| OpenEye OEToolkits | 1.5.0 | N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCC)C(O)C5O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | CCCNc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)\C=C\CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H29FN6O6/c1-2-9-30-25-21-26(33-13-32-25)35(14-34-21)28-24(39)23(38)20(41-28)4-3-10-31-27(40)18-11-16(12-19(36)22(18)37)15-5-7-17(29)8-6-15/h3-8,11-14,20,23-24,28,36-39H,2,9-10H2,1H3,(H,31,40)(H,30,32,33)/b4-3+/t20-,23-,24-,28-/m1/s1 |
| InChIKey | InChI | 1.03 | ZTSZMLSDNBUFMA-WIRSHZJASA-N |
