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

C41H50N5O8P — CID 168510699

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

3-[[(1R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 168510699) has the molecular formula C41H50N5O8P and a molecular weight of 771.85 g/mol. Its IUPAC name is 3-[[(1R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(1R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 168510699
• Molecular Formula: C41H50N5O8P
• Molecular Weight: 771.85 g/mol
• Exact Mass: 771.34
• IUPAC Name: 3-[[(1R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@@]23CO[C@@H](C(n4cc(C)c(N)nc4=O)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H50N5O8P/c1-27(2)46(28(3)4)55(52-23-11-22-42)54-36-35-38(45-24-29(5)37(43)44-39(45)47)53-40(36,25-50-35)26-51-41(30-12-9-8-10-13-30,31-14-18-33(48-6)19-15-31)32-16-20-34(49-7)21-17-32/h8-10,12-21,24,27-28,35-36,38H,11,23,25-26H2,1-7H3,(H2,43,44,47)/t35-,36+,38?,40-,55?/m1/s1
• InChIKey: UJUKPCINNDKWEN-AVSGIESFSA-N
• XLogP: 6.49
• TPSA: 152.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.85
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 3-[[(1R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 168510699) is 3-[[(1R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

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

The canonical SMILES for 3-[[(1R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@@]23CO[C@@H](C(n4cc(C)c(N)nc4=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,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is UJUKPCINNDKWEN-AVSGIESFSA-N. The full InChI is InChI=1S/C41H50N5O8P/c1-27(2)46(28(3)4)55(52-23-11-22-42)54-36-35-38(45-24-29(5)37(43)44-39(45)47)53-40(36,25-50-35)26-51-41(30-12-9-8-10-13-30,31-14-18-33(48-6)19-15-31)32-16-20-34(49-7)21-17-32/h8-10,12-21,24,27-28,35-36,38H,11,23,25-26H2,1-7H3,(H2,43,44,47)/t35-,36+,38?,40-,55?/m1/s1.

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

3-[[(1R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 771.85 g/mol, XLogP of 6.49, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 168510699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).