diethyl (2S)-2-[[4-[[(E)-3-[3-[(3aR,4R,6R,6aR)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminocarbonyl-imidazol-4-yl]prop-2-enoyl]-[[2-(2,2-dimethylpropanoylamino)-4-oxidanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl]methyl]amino]phenyl]carbonylamino]pentanedioate

Systemtic Name: diethyl (2S)-2-[[4-[[(E)-3-[3-[(3aR,4R,6R,6aR)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminocarbonyl-imidazol-4-yl]prop-2-enoyl]-[[2-(2,2-dimethylpropanoylamino)-4-oxidanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl]methyl]amino]phenyl]carbonylamino]pentanedioate Openeye Name: diethyl (2S)-2-[[4-[[(E)-3-[3-[(3aR,4R,6R,6aR)-6-(dibenzyloxyphosphoryloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-carbamoyl-imidazol-4-yl]prop-2-enoyl]-[[2-(2,2-dimethylpropanoylamino)-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl]methyl]amino]benzoyl]amino]pentanedioate CAS Name: (2S)-2-[[[4-[[(E)-3-[3-[(3aR,4R,6R,6aR)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-carbamoyl-4-imidazolyl]-1-oxoprop-2-enyl]-[[2-[(2,2-dimethyl-1-oxopropyl)amino]-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl]methyl]amino]phenyl]-oxomethyl]amino]pentanedioic acid diethyl ester IUPAC Name: diethyl (2S)-2-[[4-[[(E)-3-[3-[(3aR,4R,6R,6aR)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-carbamoylimidazol-4-yl]prop-2-enoyl]-[[2-(2,2-dimethylpropanoylamino)-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl]methyl]amino]benzoyl]amino]pentanedioate Traditional Name: (2S)-2-[[4-[[(E)-3-[3-[(3aR,4R,6R,6aR)-6-(dibenzoxyphosphoryloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-carbamoyl-imidazol-4-yl]acryloyl]-[[4-keto-2-(pivaloylamino)-1H-pyrido[3,2-d]pyrimidin-6-yl]methyl]amino]benzoyl]amino]glutaric acid diethyl ester Formula: C58H66N9O16P MolecularWeight: 1176.169101

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)N(CC2=NC3=C(C=C2)NC(=NC3=O)NC(=O)C(C)(C)C)C(=O)C=CC4=C(N=CN4C5C6C(C(O5)COP(=O)(OCC7=CC=CC=C7)OCC8=CC=CC=C8)OC(O6)(C)C)C(=O)N

Isomeric SMILES

CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)N(CC2=NC3=C(C=C2)NC(=NC3=O)NC(=O)C(C)(C)C)C(=O)/C=C/C4=C(N=CN4[C@H]5[C@H]6[C@@H]([C@H](O5)COP(=O)(OCC7=CC=CC=C7)OCC8=CC=CC=C8)OC(O6)(C)C)C(=O)N

InChI

InChI=1S/C58H66N9O16P/c1-8-76-45(69)29-26-41(54(73)77-9-2)62-51(71)37-20-23-39(24-21-37)66(30-38-22-25-40-46(61-38)52(72)64-56(63-40)65-55(74)57(3,4)5)44(68)28-27-42-47(50(59)70)60-34-67(42)53-49-48(82-58(6,7)83-49)43(81-53)33-80-84(75,78-31-35-16-12-10-13-17-35)79-32-36-18-14-11-15-19-36/h10-25,27-28,34,41,43,48-49,53H,8-9,26,29-33H2,1-7H3,(H2,59,70)(H,62,71)(H2,63,64,65,72,74)/b28-27+/t41-,43+,48+,49+,53+/m0/s1