YGC
[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
| Created: | 2023-12-04 |
| Last modified: | 2024-07-31 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 46 |
| Chiral Atom Count | 4 |
| Bond Count | 48 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Systematic Name (OpenEye OEToolkits) | [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Formula | C10 H15 F N5 O12 P3 |
| Molecular Weight | 509.172 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N |
| Canonical SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3F |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(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 |
| InChI | InChI | 1.06 | InChI=1S/C10H15FN5O12P3/c11-5-7(17)4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.06 | CCXCDDWASROAJA-QYYRPYCUSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 126365 |
| ChEMBL | CHEMBL4576110 |
