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

C39H48N5O6P — CID 172642877

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

3-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 172642877) has the molecular formula C39H48N5O6P and a molecular weight of 713.82 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
• PubChem CID: 172642877
• Molecular Formula: C39H48N5O6P
• Molecular Weight: 713.82 g/mol
• Exact Mass: 713.33
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C39H48N5O6P/c1-27(2)44(28(3)4)51(48-23-13-22-40)50-34-24-36(43-26-29(5)37(45)42-38(43)46)49-35(34)25-41-39(30-14-9-7-10-15-30,31-16-11-8-12-17-31)32-18-20-33(47-6)21-19-32/h7-12,14-21,26-28,34-36,41H,13,23-25H2,1-6H3,(H,42,45,46)/t34-,35-,36-,51?/m1/s1
• InChIKey: SNGOQHTZUWMMEX-SGJHEQMVSA-N
• XLogP: 6.38
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.82
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (CID 172642877) is 3-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

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

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

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

The InChIKey is SNGOQHTZUWMMEX-SGJHEQMVSA-N. The full InChI is InChI=1S/C39H48N5O6P/c1-27(2)44(28(3)4)51(48-23-13-22-40)50-34-24-36(43-26-29(5)37(45)42-38(43)46)49-35(34)25-41-39(30-14-9-7-10-15-30,31-16-11-8-12-17-31)32-18-20-33(47-6)21-19-32/h7-12,14-21,26-28,34-36,41H,13,23-25H2,1-6H3,(H,42,45,46)/t34-,35-,36-,51?/m1/s1.

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

3-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 713.82 g/mol, XLogP of 6.38, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 172642877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).