B5M
Summary
| Name: | 9-(5-O-{(S)-hydroxy[(2-hydroxy-6-methylbenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine |
| Formula: | C18 H20 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 481.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-(5-O-{(S)-hydroxy[(2-hydroxy-6-methylbenzene-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-methyl-6-oxidanyl-benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(COP(OC(=O)c1c(C)cccc1O)(=O)O)OC(C(C2O)O)n4cnc3c(N)ncnc34 |
| InChI | InChI | 1.03 | InChI=1S/C18H20N5O9P/c1-8-3-2-4-9(24)11(8)18(27)32-33(28,29)30-5-10-13(25)14(26)17(31-10)23-7-22-12-15(19)20-6-21-16(12)23/h2-4,6-7,10,13-14,17,24-26H,5H2,1H3,(H,28,29)(H2,19,20,21)/t10-,13+,14+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | YIFBGYAAIZMTKM-NBCLGQJJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(O)c1C(=O)O[P](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.385 | Cc1cccc(O)c1C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1C(=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 | Cc1cccc(c1C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O |
