[(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid

C34H54N3O8P — CID 158706438

About [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid

[(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid (PubChem CID 158706438) has the molecular formula C34H54N3O8P and a molecular weight of 663.79 g/mol. Its IUPAC name is [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid.

Molecular Properties

• Compound Name: [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid
• PubChem CID: 158706438
• Molecular Formula: C34H54N3O8P
• Molecular Weight: 663.79 g/mol
• Exact Mass: 663.36
• IUPAC Name: [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid
• SMILES: C=CCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(NC(=O)c2ccccc2)nc1=O
• InChI: InChI=1S/C34H54N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-43-25-19-26-45-46(41,42)29-44-31(28-38)27-37-23-22-32(36-34(37)40)35-33(39)30-20-16-15-17-21-30/h2,15-17,20-23,31,38H,1,3-14,18-19,24-29H2,(H,41,42)(H,35,36,39,40)/t31-/m0/s1
• InChIKey: NQZCZHQMZYQYGV-HKBQPEDESA-N
• XLogP: 6.70
• TPSA: 149.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.79
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid?

The IUPAC name of [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid (CID 158706438) is [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid.

What is the SMILES notation for [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid?

The canonical SMILES for [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid is C=CCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(NC(=O)c2ccccc2)nc1=O.

What is the InChIKey of [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid?

The InChIKey is NQZCZHQMZYQYGV-HKBQPEDESA-N. The full InChI is InChI=1S/C34H54N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-43-25-19-26-45-46(41,42)29-44-31(28-38)27-37-23-22-32(36-34(37)40)35-33(39)30-20-16-15-17-21-30/h2,15-17,20-23,31,38H,1,3-14,18-19,24-29H2,(H,41,42)(H,35,36,39,40)/t31-/m0/s1.

What are the key properties of [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid?

[(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid has a molecular weight of 663.79 g/mol, XLogP of 6.70, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadec-15-enoxypropoxy)phosphinic acid is sourced from PubChem (CID 158706438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).