7L2
Summary
| Name: | [[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C24 H34 N10 O17 P3 S |
| Formal charge: | 1 |
| Formula weight: | 859.57 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H33N10O17P3S/c1-24(2)48-14-9(47-21(15(14)49-24)34-7-32(3)11-17(34)29-23(26)31-19(11)38)5-45-53(41,42)51-54(43,55)50-52(39,40)44-4-8-12(35)13(36)20(46-8)33-6-27-10-16(33)28-22(25)30-18(10)37/h6-9,12-15,20-21,35-36H,4-5H2,1-3H3,(H8-,25,26,28,29,30,31,37,38,39,40,41,42,43,55)/p+1/t8-,9-,12-,13-,14-,15-,20-,21-,54+/m1/s1 |
| InChIKey | InChI | 1.03 | DSKLYZYSTSOTOM-RGGYBXOHSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)N=C(N)Nc45)[C@H]6OC(C)(C)O[C@@H]26)c7N=C(N)NC(=O)c17 |
| SMILES | CACTVS | 3.385 | C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH]6OC(C)(C)O[CH]26)c7N=C(N)NC(=O)c17 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3c[n+](c4c3N=C(NC4=O)N)C)COP(=O)(O)O[P@](=O)(OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6NC(=NC7=O)N)O)O)S)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(OC2C(OC(C2O1)n3c[n+](c4c3N=C(NC4=O)N)C)COP(=O)(O)OP(=O)(OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6NC(=NC7=O)N)O)O)S)C |
