[[5-(6-aminopurin-9-yl)-5-methyl-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

Systemtic Name: [[5-(6-aminopurin-9-yl)-5-methyl-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate Openeye Name: [[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate CAS Name: [[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate IUPAC Name: [[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate Traditional Name: [(5-adenin-9-yl-4-hydroxy-5-methyl-3-phosphonooxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl] [3-hydroxy-4-keto-4-[[3-keto-3-(2-mercaptoethylamino)propyl]amino]-2,2-dimethyl-butyl] hydrogen phosphate Formula: C22H38N7O16P3S MolecularWeight: 781.560703

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC(C)(C)C(C(=O)NCCC(=O)NCCS)O)OP(=O)(O)O)O)N2C=NC3=C2N=CN=C3N

Isomeric SMILES

CC1(C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC(C)(C)C(C(=O)NCCC(=O)NCCS)O)OP(=O)(O)O)O)N2C=NC3=C2N=CN=C3N

InChI

InChI=1S/C22H38N7O16P3S/c1-21(2,17(32)20(33)25-5-4-13(30)24-6-7-49)9-42-48(39,40)45-47(37,38)41-8-12-15(44-46(34,35)36)16(31)22(3,43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,31-32,49H,4-9H2,1-3H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)