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

C41H49N4O8P — CID 25157347

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

3-[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 25157347) has the molecular formula C41H49N4O8P and a molecular weight of 756.84 g/mol. Its IUPAC name is 3-[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(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,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 25157347
• Molecular Formula: C41H49N4O8P
• Molecular Weight: 756.84 g/mol
• Exact Mass: 756.33
• IUPAC Name: 3-[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(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@@H]([C@H](n4ccc(=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/C41H49N4O8P/c1-28(2)45(29(3)4)54(51-26-10-24-42)53-37-35-21-23-40(37,52-38(35)44-25-22-36(46)43-39(44)47)27-50-41(30-11-8-7-9-12-30,31-13-17-33(48-5)18-14-31)32-15-19-34(49-6)20-16-32/h7-9,11-20,22,25,28-29,35,37-38H,10,21,23,26-27H2,1-6H3,(H,43,46,47)/t35-,37+,38-,40-,54?/m1/s1
• InChIKey: VDTSDKKVXGPLSV-MDWHQVDVSA-N
• XLogP: 6.90
• TPSA: 137.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.84
LogP ≤ 5	6.90
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,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(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,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 25157347) is 3-[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(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,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(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,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(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@@H]([C@H](n4ccc(=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,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is VDTSDKKVXGPLSV-MDWHQVDVSA-N. The full InChI is InChI=1S/C41H49N4O8P/c1-28(2)45(29(3)4)54(51-26-10-24-42)53-37-35-21-23-40(37,52-38(35)44-25-22-36(46)43-39(44)47)27-50-41(30-11-8-7-9-12-30,31-13-17-33(48-5)18-14-31)32-15-19-34(49-6)20-16-32/h7-9,11-20,22,25,28-29,35,37-38H,10,21,23,26-27H2,1-6H3,(H,43,46,47)/t35-,37+,38-,40-,54?/m1/s1.

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

3-[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(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 756.84 g/mol, XLogP of 6.90, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(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 25157347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).