HF7
Summary
| Name: | 2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate) |
| Synonyms: | Cladribine-TRIPHOSPHATE |
| Formula: | C11 H18 N5 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 505.208 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 2.0.6 | [[(2~{R},3~{S},5~{R})-5-(6-azanyl-2-methyl-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(nc(c2c(n(C1CC(C(COP(=O)(O)OP(OP(O)(O)=O)(=O)O)O1)O)cn2)n3)N)C |
| InChI | InChI | 1.03 | InChI=1S/C11H18N5O12P3/c1-5-14-10(12)9-11(15-5)16(4-13-9)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4,6-8,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | QIXLXEXDORUMBZ-XLPZGREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2n1 |
| SMILES | CACTVS | 3.385 | Cc1nc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N |
