[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid

C28H54N3O7P — CID 74332149

About [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid

[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid (PubChem CID 74332149) has the molecular formula C28H54N3O7P and a molecular weight of 575.73 g/mol. Its IUPAC name is [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
• PubChem CID: 74332149
• Molecular Formula: C28H54N3O7P
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.37
• IUPAC Name: [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
• SMILES: CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O
• InChI: InChI=1S/C28H54N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-21-22-38-39(34,35)25-37-26(24-32)23-31-19-18-27(29)30-28(31)33/h18-19,26,32H,2-17,20-25H2,1H3,(H,34,35)(H2,29,30,33)
• InChIKey: BLYNHZVAZVOTGV-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 146.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	5.64
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?

The IUPAC name of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid (CID 74332149) is [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid.

What is the SMILES notation for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?

The canonical SMILES for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid is CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O.

What is the InChIKey of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?

The InChIKey is BLYNHZVAZVOTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-21-22-38-39(34,35)25-37-26(24-32)23-31-19-18-27(29)30-28(31)33/h18-19,26,32H,2-17,20-25H2,1H3,(H,34,35)(H2,29,30,33).

What are the key properties of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid?

[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid has a molecular weight of 575.73 g/mol, XLogP of 5.64, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid is sourced from PubChem (CID 74332149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).