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

Systemtic Name: 9-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy-oxidanyl-phosphinothioyl]oxy-sulfanyl-phosphoryl]oxy-oxidanyl-phosphinothioyl]oxy-oxidanyl-phosphinothioyl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-azanyl-3H-purin-6-one Openeye Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphinothioyl]oxy-sulfanyl-phosphoryl]oxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphinothioyl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-3H-purin-6-one CAS Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-mercaptophosphoryl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]-3H-purin-6-one IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-sulfanylphosphoryl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3H-purin-6-one Traditional Name: 9-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl]oxy-hydroxy-thiophosphoryl]oxy-mercapto-phosphoryl]oxy-hydroxy-thiophosphoryl]oxy-hydroxy-thiophosphoryl]oxy-hydroxy-thiophosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-amino-3H-purin-6-one Formula: C20H30N10O20P6S6 MolecularWeight: 1108.739766

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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)(OP(=S)(O)OP(=S)(O)OP(=S)(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)(OP(=S)(O)OP(=S)(O)OP(=S)(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/C20H30N10O20P6S6/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(44-18)1-42-51(36,57)46-53(38,59)48-55(40,61)50-56(41,62)49-54(39,60)47-52(37,58)43-2-7-11(32)13(34)19(45-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,57)(H,37,58)(H,38,59)(H,39,60)(H,40,61)(H,41,62)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-,51?,52?,53?,54?,55?,56?/m1/s1