A1AWU
Summary
| Name: | [(2~{R},3~{R},4~{R},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(2~{R},3~{R},4~{S},5~{R})-2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate |
| Formula: | C20 H25 N10 O11 P |
| Formal charge: | 0 |
| Formula weight: | 612.447 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4R,5S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl [(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen (S)-phosphate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{R},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(2~{R},3~{R},4~{S},5~{R})-2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC1=Nc2c(ncn2C2OC(CO)C(O)C2OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(=O)N1 |
| InChI | InChI | 1.06 | InChI=1S/C20H25N10O11P/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(34)10(32)7(40-18)2-38-42(36,37)41-13-11(33)6(1-31)39-19(13)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H2,21,23,24)(H3,22,27,28,35) |
| InChIKey | InChI | 1.06 | ZLNKIMYMVZHDPX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O[P](O)(=O)OC[C@H]4O[C@@H]([C@H](O)[C@H]4O)n5cnc6c(N)ncnc56 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H]([C@H](O[C@H]4n5cnc6c5N=C(NC6=O)N)CO)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5N=C(NC6=O)N)CO)O)O)O)N |
