1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-[2,6-bis(azanyl)purin-9-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

Systemtic Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-[2,6-bis(azanyl)purin-9-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl]oxy-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione Openeye Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione CAS Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(2,6-diamino-9-purinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl]oxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl]oxy-2-oxolanyl]-5-methylpyrimidine-2,4-dione IUPAC Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione Traditional Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl]oxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone Formula: C39H51N16O19P3S3 MolecularWeight: 1237.034323

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3CO)N4C=NC5=C4NC(=NC5=O)N)OP(=S)(O)OCC6C(CC(O6)N7C=CC(=NC7=O)N)OP(=S)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(N=C1N)N)O

Isomeric SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=NC5=C4NC(=NC5=O)N)OP(=S)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=CC(=NC7=O)N)OP(=S)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C9N=C(N=C1N)N)O

InChI

InChI=1S/C39H51N16O19P3S3/c1-15-8-53(39(61)51-34(15)58)27-7-19(23(71-27)12-66-76(63,79)72-17-5-28(68-20(17)9-56)55-14-45-30-33(55)49-37(43)50-35(30)59)74-77(64,80)67-11-22-18(6-26(70-22)52-3-2-24(40)46-38(52)60)73-75(62,78)65-10-21-16(57)4-25(69-21)54-13-44-29-31(41)47-36(42)48-32(29)54/h2-3,8,13-14,16-23,25-28,56-57H,4-7,9-12H2,1H3,(H,62,78)(H,63,79)(H,64,80)(H2,40,46,60)(H,51,58,61)(H4,41,42,47,48)(H3,43,49,50,59)/t16-,17-,18-,19-,20+,21+,22+,23+,25+,26+,27+,28+,75?,76?,77?/m0/s1