9BG
Summary
| Name: | 2',5'-GpAp |
| Synonyms: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl [(2~{R},3~{R},4~{R},5~{R})-2-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate |
| Formula: | C20 H26 N10 O14 P2 |
| Formal charge: | 0 |
| Formula weight: | 692.427 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S,4R,5R)-2-({[(R)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl [(2~{R},3~{R},4~{R},5~{R})-2-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2nc1C(=O)N=C(N)Nc1n2C3C(C(C(O3)CO)O)OP(O)(OCC6OC(n5c4ncnc(N)c4nc5)C(C6OP(O)(=O)O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)12(43-45(35,36)37)7(42-18)2-40-46(38,39)44-13-10(32)6(1-31)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | OVXKSNAROFCXFB-INFSMZHSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn([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[P](O)(O)=O)n5cnc6c(N)ncnc56)c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn([CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O[P](O)(O)=O)n5cnc6c(N)ncnc56)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | 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]4n5cnc6c5NC(=NC6=O)N)CO)O)OP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5NC(=NC6=O)N)CO)O)OP(=O)(O)O)O)N |
