3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C41H49N4O9P — CID 11828793

About 3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 11828793) has the molecular formula C41H49N4O9P and a molecular weight of 772.84 g/mol. Its IUPAC name is 3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 11828793
• Molecular Formula: C41H49N4O9P
• Molecular Weight: 772.84 g/mol
• Exact Mass: 772.32
• IUPAC Name: 3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@]23COC[C@](n4ccc(=O)[nH]c4=O)(C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)O3)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H49N4O9P/c1-29(2)45(30(3)4)55(52-24-10-22-42)53-36-25-40(44-23-21-37(46)43-38(44)47)28-50-26-39(36,54-40)27-51-41(31-11-8-7-9-12-31,32-13-17-34(48-5)18-14-32)33-15-19-35(49-6)20-16-33/h7-9,11-21,23,29-30,36H,10,24-28H2,1-6H3,(H,43,46,47)/t36-,39+,40-,55?/m0/s1
• InChIKey: BRHMFQVEYHWXLI-YHCWIIPJSA-N
• XLogP: 6.07
• TPSA: 146.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.84
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 11828793) is 3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@]23COC[C@](n4ccc(=O)[nH]c4=O)(C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)O3)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is BRHMFQVEYHWXLI-YHCWIIPJSA-N. The full InChI is InChI=1S/C41H49N4O9P/c1-29(2)45(30(3)4)55(52-24-10-22-42)53-36-25-40(44-23-21-37(46)43-38(44)47)28-50-26-39(36,54-40)27-51-41(31-11-8-7-9-12-31,32-13-17-34(48-5)18-14-32)33-15-19-35(49-6)20-16-33/h7-9,11-21,23,29-30,36H,10,24-28H2,1-6H3,(H,43,46,47)/t36-,39+,40-,55?/m0/s1.

What are the key properties of 3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 772.84 g/mol, XLogP of 6.07, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,5R,6S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(2,4-dioxopyrimidin-1-yl)-3,8-dioxabicyclo[3.2.1]octan-6-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 11828793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).