[[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C59H74N14O20P3+ — CID 165032234

About [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 165032234) has the molecular formula C59H74N14O20P3+ and a molecular weight of 1392.24 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 165032234
• Molecular Formula: C59H74N14O20P3+
• Molecular Weight: 1392.24 g/mol
• Exact Mass: 1391.44
• IUPAC Name: [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC[n+]1c(C)cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)CCCNC(=O)c2cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc3cn([C@H]5C[C@@H](OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c5ncnc(N)c35)c2)C(C)(C)CC4C)cc1C
• InChI: InChI=1S/C59H73N14O20P3/c1-7-71-37(3)22-41(23-38(71)4)46-26-42-25-45-36(2)29-59(5,6)73(47(45)27-48(42)91-58(46)77)19-11-15-43(74)14-10-18-64-57(76)39-12-8-16-44(24-39)87-33-52(68-70-62)86-21-20-85-32-51(75)63-17-9-13-40-30-72(56-54(40)55(60)65-34-66-56)53-28-49(88-35-67-69-61)50(90-53)31-89-95(81,82)93-96(83,84)92-94(78,79)80/h8,12,16,22-27,30,34,36,49-50,52-53H,7,10-11,14-15,17-21,28-29,31-33,35H2,1-6H3,(H7-,60,63,64,65,66,75,76,78,79,80,81,82,83,84)/p+1/t36?,49-,50-,52?,53-/m1/s1
• InChIKey: MVKLDLCJEQOTAJ-YGCNVLPYSA-O
• XLogP: 7.86
• TPSA: 472.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1392.24
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 165032234) is [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC[n+]1c(C)cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)CCCNC(=O)c2cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc3cn([C@H]5C[C@@H](OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c5ncnc(N)c35)c2)C(C)(C)CC4C)cc1C.

What is the InChIKey of [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is MVKLDLCJEQOTAJ-YGCNVLPYSA-O. The full InChI is InChI=1S/C59H73N14O20P3/c1-7-71-37(3)22-41(23-38(71)4)46-26-42-25-45-36(2)29-59(5,6)73(47(45)27-48(42)91-58(46)77)19-11-15-43(74)14-10-18-64-57(76)39-12-8-16-44(24-39)87-33-52(68-70-62)86-21-20-85-32-51(75)63-17-9-13-40-30-72(56-54(40)55(60)65-34-66-56)53-28-49(88-35-67-69-61)50(90-53)31-89-95(81,82)93-96(83,84)92-94(78,79)80/h8,12,16,22-27,30,34,36,49-50,52-53H,7,10-11,14-15,17-21,28-29,31-33,35H2,1-6H3,(H7-,60,63,64,65,66,75,76,78,79,80,81,82,83,84)/p+1/t36?,49-,50-,52?,53-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1392.24 g/mol, XLogP of 7.86, 33 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[7-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-4-oxoheptyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 165032234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).