WZG
Summary
| Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
| Formula: | C22 H38 N7 O16 P3 S |
| Formal charge: | 0 |
| Formula weight: | 781.561 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-(2-methylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2cnc1n(cnc1c2N)C3C(C(C(O3)COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(NCCSC)=O)OP(O)(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H38N7O16P3S/c1-22(2,17(32)20(33)25-5-4-13(30)24-6-7-49-3)9-42-48(39,40)45-47(37,38)41-8-12-16(44-46(34,35)36)15(31)21(43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,31-32H,4-9H2,1-3H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/t12-,15-,16-,17+,21-/m1/s1 |
| InChIKey | InChI | 1.03 | NYNSZKVCAZNSEH-GORZOVPNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC)O |
