UOZ
Summary
| Name: | [(2R,3S,5R)-5-(6-amino-8-phenyl-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| Formula: | C21 H27 N5 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 619.412 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,3S,5R)-5-(6-amino-8-phenyl-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},5~{R})-5-(6-azanyl-8-phenyl-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(COP(=O)(O)OP(=O)(O)OCC2OC(CC2O)n2c3ncnc(N)c3nc2c2ccccc2)OC(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C21H27N5O13P2/c22-18-15-20(24-9-23-18)26(19(25-15)10-4-2-1-3-5-10)14-6-11(27)12(37-14)7-35-40(31,32)39-41(33,34)36-8-13-16(28)17(29)21(30)38-13/h1-5,9,11-14,16-17,21,27-30H,6-8H2,(H,31,32)(H,33,34)(H2,22,23,24)/t11-,12+,13+,14+,16+,17-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | HDAKJMFIHMDGRC-SXAIUVOJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@@H](O)[C@@H]4O)O3)c(nc12)c5ccccc5 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)O3)c(nc12)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2nc3c(ncnc3n2[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@@H]([C@@H](O5)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2nc3c(ncnc3n2C4CC(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)O)O)O)O)N |
