A1BEK
Summary
| Name: | [[(2~{R},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-methoxy-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
| Synonyms: | m7Gppp(2'OMeA)p |
| Formula: | C22 H33 N10 O20 P4 |
| Formal charge: | 1 |
| Formula weight: | 881.447 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-amino-9-[(2R,3R,4R,5R)-5-({[(S)-{[(R)-{[(S)-{[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-methoxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | [[(2~{R},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-methoxy-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC1=Nc2c(C(=O)N1)n(C)c[n+]2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OC)C2OP(=O)(O)O)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C22H32N10O20P4/c1-30-7-32(18-11(30)19(35)29-22(24)28-18)20-13(34)12(33)8(48-20)3-46-54(39,40)51-56(43,44)52-55(41,42)47-4-9-14(50-53(36,37)38)15(45-2)21(49-9)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-34H,3-4H2,1-2H3,(H9-,23,24,25,26,28,29,35,36,37,38,39,40,41,42,43,44)/p+1/t8-,9-,12+,13-,14-,15+,20-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | WHPQIGRSCBTWGS-ZYCATJAISA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@H]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6c(N)ncnc56 |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O[P](O)(O)=O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n5cnc6c(N)ncnc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@@H]([C@@H](O4)n5cnc6c5ncnc6N)OC)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)OC)OP(=O)(O)O)O)O |
