GRJ
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[(1~{S})-1-oxidanylethyl]oxolan-2-yl] hydrogen phosphate |
| Formula: | C16 H25 N5 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 589.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[(1~{S})-1-oxidanylethyl]oxolan-2-yl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H25N5O15P2/c1-4(22)11-8(24)10(26)15(34-11)35-38(30,31)36-37(28,29)32-2-5-7(23)9(25)14(33-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8-,9+,10-,11+,14+,15-/m0/s1 |
| InChIKey | InChI | 1.03 | MBFMULBITZROEC-MREAOPIZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)[C@H]1O[C@@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(O)nc(N)nc34)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(O)nc(N)nc34)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc(nc4O)N)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3nc(nc4O)N)O)O)O)O)O |
