4-[4-[[[2-[2-[2-(6-aminopurin-9-yl)ethanoyl-[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]ethylamino]-2-oxidanylidene-ethyl]-[2-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanoyl]amino]methoxy-oxidanyl-phosphoryl]oxybutoxy-oxidanyl-phosphoryl]oxybutyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

Systemtic Name: 4-[4-[[[2-[2-[2-(6-aminopurin-9-yl)ethanoyl-[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]ethylamino]-2-oxidanylidene-ethyl]-[2-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanoyl]amino]methoxy-oxidanyl-phosphoryl]oxybutoxy-oxidanyl-phosphoryl]oxybutyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate Openeye Name: 4-[4-[[[2-[2-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxo-ethyl]-[2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)acetyl]amino]methoxy-hydroxy-phosphoryl]oxybutoxy-hydroxy-phosphoryl]oxybutyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate CAS Name: 4-[4-[[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)-1-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxo-1-pyrimidinyl)-1-oxoethyl]amino]methoxy-hydroxyphosphoryl]oxybutoxy-hydroxyphosphoryl]oxybutyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name: 4-[4-[[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methoxy-hydroxyphosphoryl]oxybutoxy-hydroxyphosphoryl]oxybutyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate Traditional Name: 4-[4-[[[2-[2-[(2-adenin-9-ylacetyl)-[2-[(2-amino-2-keto-ethyl)amino]-2-keto-ethyl]amino]ethylamino]-2-keto-ethyl]-[2-(2,4-diketo-5-methyl-pyrimidin-1-yl)acetyl]amino]methoxy-hydroxy-phosphoryl]oxybutoxy-hydroxy-phosphoryl]oxybutyl [(2R,3R,4R,5R)-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate Formula: C41H61N17O25P4 MolecularWeight: 1315.916984

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)NC1=O)CC(=O)N(CC(=O)NCCN(CC(=O)NCC(=O)N)C(=O)CN2C=NC3=C2N=CN=C3N)COP(=O)(O)OCCCCOP(=O)(O)OCCCCOP(=O)(O)OC4C(C(OC4N5C=NC6=C5N=CN=C6N)COP(=O)(O)O)O

Isomeric SMILES

CC1=CN(C(=O)NC1=O)CC(=O)N(CC(=O)NCCN(CC(=O)NCC(=O)N)C(=O)CN2C=NC3=C2N=CN=C3N)COP(=O)(O)OCCCCOP(=O)(O)OCCCCOP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=CN=C6N)COP(=O)(O)O)O

InChI

InChI=1S/C41H61N17O25P4/c1-24-13-55(41(66)53-39(24)65)16-30(63)57(15-27(60)45-6-7-54(14-28(61)46-12-26(42)59)29(62)17-56-21-51-31-35(43)47-19-49-37(31)56)23-81-86(72,73)78-10-3-2-8-76-85(70,71)77-9-4-5-11-79-87(74,75)83-34-33(64)25(18-80-84(67,68)69)82-40(34)58-22-52-32-36(44)48-20-50-38(32)58/h13,19-22,25,33-34,40,64H,2-12,14-18,23H2,1H3,(H2,42,59)(H,45,60)(H,46,61)(H,70,71)(H,72,73)(H,74,75)(H2,43,47,49)(H2,44,48,50)(H,53,65,66)(H2,67,68,69)/t25-,33-,34-,40-/m1/s1