HDV
Summary
| Name: | 9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-me thyl-9H-purin-6-amine |
| Synonyms: | Clofarabine-TRIPHOSPHATE |
| Formula: | C11 H17 F N5 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 523.199 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-methyl-9H-purin-6-amine |
| OpenEye OEToolkits | 2.0.6 | [[(2~{R},3~{R},4~{S},5~{R})-5-(6-azanyl-2-methyl-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCC1OC(C(C1O)F)n3c2c(c(nc(n2)C)N)nc3)(O)OP(OP(O)(=O)O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H17FN5O12P3/c1-4-15-9(13)7-10(16-4)17(3-14-7)11-6(12)8(18)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5-6,8,11,18H,2H2,1H3,(H,22,23)(H,24,25)(H2,13,15,16)(H2,19,20,21)/t5-,6+,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | BGNIGZFVXIGOQD-WCGPTHBMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3F)c2n1 |
| SMILES | CACTVS | 3.385 | Cc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3F)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N |
