[[(2S,5R)-5-[5-[3-[[4-[[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]methyl]-3-fluoranyl-phenyl]carbonylamino]prop-1-ynyl]-4-azanyl-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Systemtic Name: [[(2S,5R)-5-[5-[3-[[4-[[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]methyl]-3-fluoranyl-phenyl]carbonylamino]prop-1-ynyl]-4-azanyl-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate Openeye Name: [[(2S,5R)-5-[5-[3-[[4-[[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]methyl]-3-fluoro-benzoyl]amino]prop-1-ynyl]-4-amino-pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate CAS Name: [[(2S,5R)-5-[5-[3-[[[4-[[[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]-3-fluorophenyl]-oxomethyl]amino]prop-1-ynyl]-4-amino-7-pyrrolo[2,3-d]pyrimidinyl]-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name: [[(2S,5R)-5-[5-[3-[[4-[[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]methyl]-3-fluorobenzoyl]amino]prop-1-ynyl]-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate Traditional Name: [[(2S,5R)-5-[5-[3-[[4-[[6-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]methyl]-3-fluoro-benzoyl]amino]prop-1-ynyl]-4-amino-pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate Formula: C38H51FN9O15P3S MolecularWeight: 1017.847526

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C3=C2N=CN=C3N)C#CCNC(=O)C4=CC(=C(C=C4)CNC(=O)CCCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)F

Isomeric SMILES

C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C3=C2N=CN=C3N)C#CCNC(=O)C4=CC(=C(C=C4)CNC(=O)CCCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)F

InChI

InChI=1S/C38H51FN9O15P3S/c39-27-17-23(11-12-24(27)18-43-31(50)9-2-1-5-15-41-30(49)10-4-3-8-29-34-28(21-67-29)46-38(52)47-34)37(51)42-16-6-7-25-19-48(36-33(25)35(40)44-22-45-36)32-14-13-26(61-32)20-60-65(56,57)63-66(58,59)62-64(53,54)55/h11-12,17,19,22,26,28-29,32,34H,1-5,8-10,13-16,18,20-21H2,(H,41,49)(H,42,51)(H,43,50)(H,56,57)(H,58,59)(H2,40,44,45)(H2,46,47,52)(H2,53,54,55)/t26-,28-,29-,32+,34-/m0/s1