3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C44H53N8O8P — CID 140517231

About 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 140517231) has the molecular formula C44H53N8O8P and a molecular weight of 852.93 g/mol. Its IUPAC name is 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 140517231
• Molecular Formula: C44H53N8O8P
• Molecular Weight: 852.93 g/mol
• Exact Mass: 852.37
• IUPAC Name: 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@]23CN(C)O[C@@H](C2OP(OCCC#N)N(C(C)C)C(C)C)[C@H](n2cc(C)c(-n4cncn4)nc2=O)O3)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H53N8O8P/c1-30(2)52(31(3)4)61(57-24-12-23-45)60-39-38-41(50-25-32(5)40(48-42(50)53)51-29-46-28-47-51)58-43(39,26-49(6)59-38)27-56-44(33-13-10-9-11-14-33,34-15-19-36(54-7)20-16-34)35-17-21-37(55-8)22-18-35/h9-11,13-22,25,28-31,38-39,41H,12,24,26-27H2,1-8H3/t38-,39?,41+,43+,61?/m0/s1
• InChIKey: FJWHDGTYSQHXSR-OALCBGSHSA-N
• XLogP: 6.33
• TPSA: 160.48 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.93
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 140517231) is 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@]23CN(C)O[C@@H](C2OP(OCCC#N)N(C(C)C)C(C)C)[C@H](n2cc(C)c(-n4cncn4)nc2=O)O3)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is FJWHDGTYSQHXSR-OALCBGSHSA-N. The full InChI is InChI=1S/C44H53N8O8P/c1-30(2)52(31(3)4)61(57-24-12-23-45)60-39-38-41(50-25-32(5)40(48-42(50)53)51-29-46-28-47-51)58-43(39,26-49(6)59-38)27-56-44(33-13-10-9-11-14-33,34-15-19-36(54-7)20-16-34)35-17-21-37(55-8)22-18-35/h9-11,13-22,25,28-31,38-39,41H,12,24,26-27H2,1-8H3/t38-,39?,41+,43+,61?/m0/s1.

What are the key properties of 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 852.93 g/mol, XLogP of 6.33, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,5R,7R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-methyl-7-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 140517231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).