WZW
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]phosphinic acid |
| Formula: | C23 H30 N13 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 758.511 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H30N13O13P2/c24-16-10-17(28-5-27-16)33(6-29-10)20-14(39)12(37)8(48-20)3-46-50(42,43)35-1-2-36(23(35)26)51(44,45)47-4-9-13(38)15(40)21(49-9)34-7-30-11-18(34)31-22(25)32-19(11)41/h1-2,5-9,12-15,20-21,37-40H,3-4,26H2,(H,42,43)(H,44,45)(H2,24,27,28)(H3,25,31,32,41)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | UTMQQHPBLGAUQK-NAGRZYTCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)[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)([N]4=C(N(C=C4)P(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O)N)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)([N]4=C(N(C=C4)P(=O)(O)OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O)N)O)O)O)N |
