3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile

C40H49N4O6P — CID 10652394

About 3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile (PubChem CID 10652394) has the molecular formula C40H49N4O6P and a molecular weight of 712.83 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile
• PubChem CID: 10652394
• Molecular Formula: C40H49N4O6P
• Molecular Weight: 712.83 g/mol
• Exact Mass: 712.34
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2CP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C40H49N4O6P/c1-28(2)44(29(3)4)51(49-23-13-22-41)27-31-24-37(43-25-30(5)38(45)42-39(43)46)50-36(31)26-48-40(32-14-9-7-10-15-32,33-16-11-8-12-17-33)34-18-20-35(47-6)21-19-34/h7-12,14-21,25,28-29,31,36-37H,13,23-24,26-27H2,1-6H3,(H,42,45,46)/t31-,36-,37-,51?/m1/s1
• InChIKey: ZOBOADAEVGGQPV-YBUYZXCRSA-N
• XLogP: 7.13
• TPSA: 118.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.83
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile (CID 10652394) is 3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2CP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile?

The InChIKey is ZOBOADAEVGGQPV-YBUYZXCRSA-N. The full InChI is InChI=1S/C40H49N4O6P/c1-28(2)44(29(3)4)51(49-23-13-22-41)27-31-24-37(43-25-30(5)38(45)42-39(43)46)50-36(31)26-48-40(32-14-9-7-10-15-32,33-16-11-8-12-17-33)34-18-20-35(47-6)21-19-34/h7-12,14-21,25,28-29,31,36-37H,13,23-24,26-27H2,1-6H3,(H,42,45,46)/t31-,36-,37-,51?/m1/s1.

What are the key properties of 3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile?

3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile has a molecular weight of 712.83 g/mol, XLogP of 7.13, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 10652394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).