A1IVA
Summary
| Name: | (1~{S},2~{S},4~{S},5~{R})-6-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-bis(oxidanylidene)-$l^{6}-phosphanyl]methyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxycyclohexane-1,2,3,4,5-pentol |
| Formula: | C17 H25 N5 O17 P3 |
| Formal charge: | 0 |
| Formula weight: | 664.325 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},4~{S},5~{R})-6-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-bis(oxidanylidene)-$l^{6}-phosphanyl]methyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxycyclohexane-1,2,3,4,5-pentol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H25N5O17P3/c18-15-6-16(20-2-19-15)22(3-21-6)17-13(29)7(23)5(37-17)1-36-42(34,35)39-41(32,33)4-40(30,31)38-14-11(27)9(25)8(24)10(26)12(14)28/h2-3,5,7-14,17,23-29H,1,4H2,(H2,18,19,20) |
| InChIKey | InChI | 1.06 | SXKKMVQPOLWBJB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](=O)(=O)O[P](=O)(=O)C[P](=O)(=O)O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](=O)(=O)O[P](=O)(=O)C[P](=O)(=O)O[CH]4[CH](O)[CH](O)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O |
| 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)OP(=O)(=O)CP(=O)(=O)OC4[C@@H]([C@H](C([C@@H]([C@@H]4O)O)O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(=O)OP(=O)(=O)CP(=O)(=O)OC4C(C(C(C(C4O)O)O)O)O)O)O)N |
