3-[[(1R,3R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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

C42H51N4O8P — CID 101491646

About 3-[[(1R,3R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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 101491646) has the molecular formula C42H51N4O8P and a molecular weight of 770.86 g/mol. Its IUPAC name is 3-[[(1R,3R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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: 101491646
• Molecular Formula: C42H51N4O8P
• Molecular Weight: 770.86 g/mol
• Exact Mass: 770.34
• IUPAC Name: 3-[[(1R,3R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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@@]23CCC([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/C42H51N4O8P/c1-28(2)46(29(3)4)55(52-25-11-24-43)54-37-36-22-23-41(37,53-39(36)45-26-30(5)38(47)44-40(45)48)27-51-42(31-12-9-8-10-13-31,32-14-18-34(49-6)19-15-32)33-16-20-35(50-7)21-17-33/h8-10,12-21,26,28-29,36-37,39H,11,22-23,25,27H2,1-7H3,(H,44,47,48)/t36?,37-,39+,41+,55?/m0/s1
• InChIKey: FMHLZVMSZWIYOT-LTNZAHKZSA-N
• XLogP: 7.21
• TPSA: 137.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.86
LogP ≤ 5	7.21
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,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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 101491646) is 3-[[(1R,3R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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@@]23CCC([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,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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 FMHLZVMSZWIYOT-LTNZAHKZSA-N. The full InChI is InChI=1S/C42H51N4O8P/c1-28(2)46(29(3)4)55(52-25-11-24-43)54-37-36-22-23-41(37,53-39(36)45-26-30(5)38(47)44-40(45)48)27-51-42(31-12-9-8-10-13-31,32-14-18-34(49-6)19-15-32)33-16-20-35(50-7)21-17-33/h8-10,12-21,26,28-29,36-37,39H,11,22-23,25,27H2,1-7H3,(H,44,47,48)/t36?,37-,39+,41+,55?/m0/s1.

What are the key properties of 3-[[(1R,3R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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 770.86 g/mol, XLogP of 7.21, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]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 101491646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).