3XZ
Summary
| Name: | bis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate |
| Formula: | C20 H25 N10 O8 P |
| Formal charge: | 0 |
| Formula weight: | 564.448 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | bis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | bis[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OCC3OC(n1c2ncnc(N)c2nc1)CC3O)(O)OCC6OC(n5cnc4c(ncnc45)N)CC6O |
| InChI | InChI | 1.03 | InChI=1S/C20H25N10O8P/c21-17-15-19(25-5-23-17)29(7-27-15)13-1-9(31)11(37-13)3-35-39(33,34)36-4-12-10(32)2-14(38-12)30-8-28-16-18(22)24-6-26-20(16)30/h5-14,31-32H,1-4H2,(H,33,34)(H2,21,23,25)(H2,22,24,26)/t9-,10-,11+,12+,13+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | PPQXTUORNPDZDR-PRSXHHODSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n5cnc6c(N)ncnc56)O3 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)OC[CH]4O[CH](C[CH]4O)n5cnc6c(N)ncnc56)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OC[C@@H]4[C@H](C[C@@H](O4)n5cnc6c5ncnc6N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OCC4C(CC(O4)n5cnc6c5ncnc6N)O)O)N |
