1-[5-[[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]methyl]-2-nitro-phenyl]ethyl N-[[4-[3-[2-azanyl-4-oxidanylidene-7-[(2R,5S)-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2,6-bis(fluoranyl)phenyl]methyl]carbamate

Systemtic Name: 1-[5-[[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]methyl]-2-nitro-phenyl]ethyl N-[[4-[3-[2-azanyl-4-oxidanylidene-7-[(2R,5S)-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2,6-bis(fluoranyl)phenyl]methyl]carbamate Openeye Name: 1-[5-[[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]methyl]-2-nitro-phenyl]ethyl N-[[4-[3-[2-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2,6-difluoro-phenyl]methyl]carbamate CAS Name: N-[[4-[[3-[2-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-oxolanyl]-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-oxomethyl]-2,6-difluorophenyl]methyl]carbamic acid 1-[5-[[[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]methyl]-2-nitrophenyl]ethyl ester IUPAC Name: 1-[5-[[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]methyl]-2-nitrophenyl]ethyl N-[[4-[3-[2-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2,6-difluorophenyl]methyl]carbamate Traditional Name: N-[4-[3-[2-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-4-keto-1H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2,6-difluoro-benzyl]carbamic acid 1-[5-[[6-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]methyl]-2-nitro-phenyl]ethyl ester Formula: C48H60F2N11O20P3S MolecularWeight: 1274.034789

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=C(C=CC(=C1)CNC(=O)CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)[N+](=O)[O-])OC(=O)NCC4=C(C=C(C=C4F)C(=O)NCC#CC5=CN(C6=C5C(=O)N=C(N6)N)C7CCC(O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F

Isomeric SMILES

CC(C1=C(C=CC(=C1)CNC(=O)CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)[N+](=O)[O-])OC(=O)NCC4=C(C=C(C=C4F)C(=O)NCC#CC5=CN(C6=C5C(=O)N=C(N6)N)[C@H]7CC[C@H](O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F

InChI

InChI=1S/C48H60F2N11O20P3S/c1-26(31-18-27(12-14-36(31)61(68)69)21-54-39(63)10-3-2-6-16-52-38(62)11-5-4-9-37-42-35(25-85-37)56-47(66)57-42)78-48(67)55-22-32-33(49)19-29(20-34(32)50)44(64)53-17-7-8-28-23-60(43-41(28)45(65)59-46(51)58-43)40-15-13-30(79-40)24-77-83(73,74)81-84(75,76)80-82(70,71)72/h12,14,18-20,23,26,30,35,37,40,42H,2-6,9-11,13,15-17,21-22,24-25H2,1H3,(H,52,62)(H,53,64)(H,54,63)(H,55,67)(H,73,74)(H,75,76)(H2,56,57,66)(H2,70,71,72)(H3,51,58,59,65)/t26?,30-,35-,37-,40+,42-/m0/s1