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

Systemtic Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione Openeye Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-5-(4-amino-2-oxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione CAS Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxo-1-pyrimidinyl)-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-2-oxolanyl]-5-methylpyrimidine-2,4-dione IUPAC Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione Traditional Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-adenin-9-yl-2-[[[(2R,3S,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-5-(4-amino-2-keto-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone Formula: C39H50N15O19P3S3 MolecularWeight: 1222.019683

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5CO)N6C=NC7=C6NC(=NC7=O)N)N8C=NC9=C8N=CN=C9N)N1C=CC(=NC1=O)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]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=NC7=C6NC(=NC7=O)N)N8C=NC9=C8N=CN=C9N)N1C=CC(=NC1=O)N)O

InChI

InChI=1S/C39H50N15O19P3S3/c1-16-8-52(39(60)50-35(16)57)26-4-17(56)22(68-26)10-64-74(61,77)72-19-6-27(51-3-2-25(40)47-38(51)59)69-23(19)11-66-76(63,79)73-20-7-28(53-14-45-30-32(41)43-13-44-33(30)53)70-24(20)12-65-75(62,78)71-18-5-29(67-21(18)9-55)54-15-46-31-34(54)48-37(42)49-36(31)58/h2-3,8,13-15,17-24,26-29,55-56H,4-7,9-12H2,1H3,(H,61,77)(H,62,78)(H,63,79)(H2,40,47,59)(H2,41,43,44)(H,50,57,60)(H3,42,48,49,58)/t17-,18-,19-,20-,21+,22+,23+,24+,26+,27+,28+,29+,74?,75?,76?/m0/s1