[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl] hydrogen phosphate

Systemtic Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl] hydrogen phosphate Openeye Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(4-amino-2-oxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] hydrogen phosphate CAS Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-2-oxolanyl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-oxolanyl] hydrogen phosphate IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate Traditional Name: [(2R,3S,5R)-5-adenin-9-yl-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(4-amino-2-keto-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate Formula: C39H50N15O22P3 MolecularWeight: 1173.822883

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)OCC3C(CC(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)OCC6C(CC(O6)N7C=CC(=NC7=O)N)OP(=O)(O)OCC8C(CC(O8)N9C=NC1=C9NC(=NC1=O)N)O

Isomeric SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=CC(=NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C9NC(=NC1=O)N)O

InChI

InChI=1S/C39H50N15O22P3/c1-16-8-52(39(60)50-35(16)57)28-5-18(21(9-55)70-28)74-78(63,64)68-12-24-20(7-29(73-24)53-14-45-30-32(41)43-13-44-33(30)53)76-79(65,66)69-11-23-19(6-27(72-23)51-3-2-25(40)47-38(51)59)75-77(61,62)67-10-22-17(56)4-26(71-22)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,61,62)(H,63,64)(H,65,66)(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+/m0/s1