[1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid

C28H56N3O7P — CID 126503517

About [1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid

[1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid (PubChem CID 126503517) has the molecular formula C28H56N3O7P and a molecular weight of 577.74 g/mol. Its IUPAC name is [1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid.

Molecular Properties

• Compound Name: [1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid
• PubChem CID: 126503517
• Molecular Formula: C28H56N3O7P
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.39
• IUPAC Name: [1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid
• SMILES: CC(C)CCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)CN1C=CC(N)NC1=O
• InChI: InChI=1S/C28H56N3O7P/c1-25(2)16-13-11-9-7-5-3-4-6-8-10-12-14-19-36-20-15-21-38-39(34,35)24-37-26(23-32)22-31-18-17-27(29)30-28(31)33/h17-18,25-27,32H,3-16,19-24,29H2,1-2H3,(H,30,33)(H,34,35)
• InChIKey: OHKRBNVYZDMLCD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 143.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid?

The IUPAC name of [1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid (CID 126503517) is [1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid.

What is the SMILES notation for [1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid?

The canonical SMILES for [1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid is CC(C)CCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)CN1C=CC(N)NC1=O.

What is the InChIKey of [1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid?

The InChIKey is OHKRBNVYZDMLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N3O7P/c1-25(2)16-13-11-9-7-5-3-4-6-8-10-12-14-19-36-20-15-21-38-39(34,35)24-37-26(23-32)22-31-18-17-27(29)30-28(31)33/h17-18,25-27,32H,3-16,19-24,29H2,1-2H3,(H,30,33)(H,34,35).

What are the key properties of [1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid?

[1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid has a molecular weight of 577.74 g/mol, XLogP of 5.48, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid is sourced from PubChem (CID 126503517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).