[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid

C36H38N3O7P — CID 90429188

About [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid

[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid (PubChem CID 90429188) has the molecular formula C36H38N3O7P and a molecular weight of 655.69 g/mol. Its IUPAC name is [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid.

Molecular Properties

• Compound Name: [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
• PubChem CID: 90429188
• Molecular Formula: C36H38N3O7P
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.24
• IUPAC Name: [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
• SMILES: COC[C@H](Cn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc1=O)OCP(=O)(O)OCc1ccccc1
• InChI: InChI=1S/C36H38N3O7P/c1-43-26-33(45-27-47(41,42)46-25-28-12-6-3-7-13-28)24-39-23-22-34(37-35(39)40)38-36(29-14-8-4-9-15-29,30-16-10-5-11-17-30)31-18-20-32(44-2)21-19-31/h3-23,33H,24-27H2,1-2H3,(H,41,42)(H,37,38,40)/t33-/m0/s1
• InChIKey: OLLMDEPOFLYYIK-XIFFEERXSA-N
• XLogP: 6.05
• TPSA: 121.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?

The IUPAC name of [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid (CID 90429188) is [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid.

What is the SMILES notation for [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?

The canonical SMILES for [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid is COC[C@H](Cn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc1=O)OCP(=O)(O)OCc1ccccc1.

What is the InChIKey of [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?

The InChIKey is OLLMDEPOFLYYIK-XIFFEERXSA-N. The full InChI is InChI=1S/C36H38N3O7P/c1-43-26-33(45-27-47(41,42)46-25-28-12-6-3-7-13-28)24-39-23-22-34(37-35(39)40)38-36(29-14-8-4-9-15-29,30-16-10-5-11-17-30)31-18-20-32(44-2)21-19-31/h3-23,33H,24-27H2,1-2H3,(H,41,42)(H,37,38,40)/t33-/m0/s1.

What are the key properties of [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid?

[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid has a molecular weight of 655.69 g/mol, XLogP of 6.05, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid is sourced from PubChem (CID 90429188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).