[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy-oxidanyl-phosphinothioyl] [[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate

Systemtic Name: [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy-oxidanyl-phosphinothioyl] [[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate Openeye Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphoryl] hydrogen phosphate CAS Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-mercaptophosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate Traditional Name: [[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl]oxy-hydroxy-thiophosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-mercapto-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate Formula: C20H29N10O20P5S3 MolecularWeight: 980.563065

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)(O)OP(=S)(O)OP(=O)(O)OP(=O)(O)OP(=O)(OCC4C(C(C(O4)N5C=NC6=C5NC(=NC6=O)N)O)O)S)O)O

Isomeric SMILES

C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)OP(=S)(O)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=NC6=O)N)O)O)S)O)O

InChI

InChI=1S/C20H29N10O20P5S3/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)7(45-18)2-44-54(41,57)50-55(42,58)49-52(38,39)47-51(36,37)48-53(40,56)43-1-6-11(32)13(34)19(46-6)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,56)(H,41,57)(H,42,58)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-,53?,54?,55?/m1/s1