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

Systemtic Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanidyl-phosphinothioyl] phosphono hydrogen phosphate Openeye Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphinothioyl] phosphono hydrogen phosphate CAS Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-mercaptophosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxy-2-oxolanyl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl] phosphono hydrogen phosphate Traditional Name: [[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-mercapto-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-thiophosphoryl] phosphono hydrogen phosphate Formula: C30H39N15O22P5S3- MolecularWeight: 1212.781765

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(OC4C(C(OC4N5C=NC6=C5N=CN=C6N)COP(=S)(O)OC7C(C(OC7N8C=NC9=C8N=CN=C9N)COP(=S)([O-])OP(=O)(O)OP(=O)(O)O)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(=O)(O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=CN=C6N)COP(=S)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C8N=CN=C9N)COP(=S)([O-])OP(=O)(O)OP(=O)(O)O)O)O)S)O)O

InChI

InChI=1S/C30H40N15O22P5S3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(61-28)1-58-70(55,73)64-20-17(47)11(62-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-59-71(56,74)65-21-18(48)12(3-60-72(57,75)67-69(53,54)66-68(50,51)52)63-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,73)(H,56,74)(H,57,75)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/p-1/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-,70?,71?,72?/m1/s1