3-[[(1R,3R,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C44H55N4O8P — CID 25186855

About 3-[[(1R,3R,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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 25186855) has the molecular formula C44H55N4O8P and a molecular weight of 798.92 g/mol. Its IUPAC name is 3-[[(1R,3R,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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: 25186855
• Molecular Formula: C44H55N4O8P
• Molecular Weight: 798.92 g/mol
• Exact Mass: 798.38
• IUPAC Name: 3-[[(1R,3R,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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@]23O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H]([C@H](C)[C@@H]2C)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H55N4O8P/c1-28(2)48(29(3)4)57(54-25-13-24-45)56-39-38-31(6)32(7)43(39,55-41(38)47-26-30(5)40(49)46-42(47)50)27-53-44(33-14-11-10-12-15-33,34-16-20-36(51-8)21-17-34)35-18-22-37(52-9)23-19-35/h10-12,14-23,26,28-29,31-32,38-39,41H,13,25,27H2,1-9H3,(H,46,49,50)/t31-,32+,38-,39+,41-,43+,57?/m1/s1
• InChIKey: XOLOMQHZPPLEIS-RTLSMVIDSA-N
• XLogP: 7.70
• TPSA: 137.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.92
LogP ≤ 5	7.70
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,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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 25186855) is 3-[[(1R,3R,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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@]23O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H]([C@H](C)[C@@H]2C)[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,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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 XOLOMQHZPPLEIS-RTLSMVIDSA-N. The full InChI is InChI=1S/C44H55N4O8P/c1-28(2)48(29(3)4)57(54-25-13-24-45)56-39-38-31(6)32(7)43(39,55-41(38)47-26-30(5)40(49)46-42(47)50)27-53-44(33-14-11-10-12-15-33,34-16-20-36(51-8)21-17-34)35-18-22-37(52-9)23-19-35/h10-12,14-23,26,28-29,31-32,38-39,41H,13,25,27H2,1-9H3,(H,46,49,50)/t31-,32+,38-,39+,41-,43+,57?/m1/s1.

What are the key properties of 3-[[(1R,3R,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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,4R,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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 798.92 g/mol, XLogP of 7.70, 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,5R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5,6-dimethyl-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 25186855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).