N-[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxidanylidene-3H-purin-9-yl]oxolan-3-yl]oxy-(1-cyano-3,3-diethyl-hex-5-en-2-yl)oxy-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-6-oxidanylidene-3H-purin-2-yl]-2-methyl-propanamide

Systemtic Name: N-[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxidanylidene-3H-purin-9-yl]oxolan-3-yl]oxy-(1-cyano-3,3-diethyl-hex-5-en-2-yl)oxy-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-6-oxidanylidene-3H-purin-2-yl]-2-methyl-propanamide Openeye Name: N-[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-3H-purin-9-yl]tetrahydrofuran-3-yl]oxy-[1-(cyanomethyl)-2,2-diethyl-pent-4-enoxy]phosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]-6-oxo-3H-purin-2-yl]-2-methyl-propanamide CAS Name: N-[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[(2-methyl-1-oxopropyl)amino]-6-oxo-3H-purin-9-yl]-3-oxolanyl]oxy-(1-cyano-3,3-diethylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxy-2-oxolanyl]-6-oxo-3H-purin-2-yl]-2-methylpropanamide IUPAC Name: N-[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-3H-purin-9-yl]oxolan-3-yl]oxy-(1-cyano-3,3-diethylhex-5-en-2-yl)oxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-3H-purin-2-yl]-2-methylpropanamide Traditional Name: N-[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-5-[2-(isobutyrylamino)-6-keto-3H-purin-9-yl]tetrahydrofuran-3-yl]oxy-[1-(cyanomethyl)-2,2-diethyl-pent-4-enoxy]thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]-6-keto-3H-purin-2-yl]-2-methyl-propionamide Formula: C60H72N11O13PS MolecularWeight: 1218.318341

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(CC=C)C(CC#N)OP(=S)(OCC1C(CC(O1)N2C=NC3=C2NC(=NC3=O)NC(=O)C(C)C)O)OC4CC(OC4COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)N8C=NC9=C8NC(=NC9=O)NC(=O)C(C)C

Isomeric SMILES

CCC(CC)(CC=C)C(CC#N)OP(=S)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C2NC(=NC3=O)NC(=O)C(C)C)O)O[C@H]4C[C@@H](O[C@@H]4COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)N8C=NC9=C8NC(=NC9=O)NC(=O)C(C)C

InChI

InChI=1S/C60H72N11O13PS/c1-10-27-59(11-2,12-3)46(26-28-61)84-85(86,80-32-44-42(72)29-47(81-44)70-33-62-49-51(70)64-57(68-55(49)75)66-53(73)35(4)5)83-43-30-48(71-34-63-50-52(71)65-58(69-56(50)76)67-54(74)36(6)7)82-45(43)31-79-60(37-16-14-13-15-17-37,38-18-22-40(77-8)23-19-38)39-20-24-41(78-9)25-21-39/h10,13-25,33-36,42-48,72H,1,11-12,26-27,29-32H2,2-9H3,(H2,64,66,68,73,75)(H2,65,67,69,74,76)/t42-,43-,44+,45+,46?,47+,48+,85?/m0/s1