3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C43H53N4O8P — CID 59271703

About 3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 59271703) has the molecular formula C43H53N4O8P and a molecular weight of 784.89 g/mol. Its IUPAC name is 3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 59271703
• Molecular Formula: C43H53N4O8P
• Molecular Weight: 784.89 g/mol
• Exact Mass: 784.36
• IUPAC Name: 3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@@]23CC(C)C([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C43H53N4O8P/c1-28(2)47(29(3)4)56(53-24-12-23-44)55-38-37-30(5)25-42(38,54-40(37)46-26-31(6)39(48)45-41(46)49)27-52-43(32-13-10-9-11-14-32,33-15-19-35(50-7)20-16-33)34-17-21-36(51-8)22-18-34/h9-11,13-22,26,28-30,37-38,40H,12,24-25,27H2,1-8H3,(H,45,48,49)/t30?,37?,38-,40-,42-,56?/m1/s1
• InChIKey: ZVGSCQPVURGETA-RXFZQINYSA-N
• XLogP: 7.46
• TPSA: 137.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.89
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 59271703) is 3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@@]23CC(C)C([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is ZVGSCQPVURGETA-RXFZQINYSA-N. The full InChI is InChI=1S/C43H53N4O8P/c1-28(2)47(29(3)4)56(53-24-12-23-44)55-38-37-30(5)25-42(38,54-40(37)46-26-31(6)39(48)45-41(46)49)27-52-43(32-13-10-9-11-14-32,33-15-19-35(50-7)20-16-33)34-17-21-36(51-8)22-18-34/h9-11,13-22,26,28-30,37-38,40H,12,24-25,27H2,1-8H3,(H,45,48,49)/t30?,37?,38-,40-,42-,56?/m1/s1.

What are the key properties of 3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 784.89 g/mol, XLogP of 7.46, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 59271703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).