AVV
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate |
| Synonyms: | 2-fluoro-adenosine diphosphate ribose, 2F-ADPRI |
| Formula: | C15 H22 F N5 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 561.307 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | [(2R,3S,4R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.6.1 | [[(2R,3S,4R,5R)-5-(6-azanyl-2-fluoro-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(OCC1OCC(O)C1O)(O)OP(=O)(O)OCC4OC(n3cnc2c(nc(F)nc23)N)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.352 | Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.352 | Nc1nc(F)nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H](CO4)O)O)O)O)F)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)O)O)O)O)F)N |
| InChI | InChI | 1.03 | InChI=1S/C15H22FN5O13P2/c16-15-19-12(17)8-13(20-15)21(4-18-8)14-11(25)10(24)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(23)5(22)1-30-6/h4-7,9-11,14,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,17,19,20)/t5-,6+,7+,9-,10+,11+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | INVLSELIWGCOEO-ZVIMGNLFSA-N |
