B5V
Summary
| Name: | 9-(5-O-{(S)-hydroxy[(2-hydroxybenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine |
| Formula: | C17 H18 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 467.327 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-(5-O-{(S)-hydroxy[(2-hydroxybenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine |
| OpenEye OEToolkits | 2.0.6 | [[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-oxidanylbenzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(COP(OC(=O)c1ccccc1O)(=O)O)OC(C(C2O)O)n4cnc3c(N)ncnc34 |
| InChI | InChI | 1.03 | InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12+,13+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | AESBJQJIAHTCHE-MZXFEWSRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(=O)OC(=O)c4ccccc4O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4ccccc4O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(=O)OP(=O)(O)OC[C@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O |
