N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide

C28H49N3O6 — CID 12851376

About N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide

N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide (PubChem CID 12851376) has the molecular formula C28H49N3O6 and a molecular weight of 523.72 g/mol. Its IUPAC name is N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide.

Molecular Properties

• Compound Name: N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
• PubChem CID: 12851376
• Molecular Formula: C28H49N3O6
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.36
• IUPAC Name: N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1
• InChI: InChI=1S/C28H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(33)29-23-19-20-31(28(36)30-23)27-26(35)25(34)22(21-32)37-27/h19-20,22,25-27,32,34-35H,2-18,21H2,1H3,(H,29,30,33,36)
• InChIKey: VXGYBQMZBBAOBJ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 133.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide?

The IUPAC name of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide (CID 12851376) is N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide.

What is the SMILES notation for N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide?

The canonical SMILES for N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide is CCCCCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1.

What is the InChIKey of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide?

The InChIKey is VXGYBQMZBBAOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(33)29-23-19-20-31(28(36)30-23)27-26(35)25(34)22(21-32)37-27/h19-20,22,25-27,32,34-35H,2-18,21H2,1H3,(H,29,30,33,36).

What are the key properties of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide?

N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide has a molecular weight of 523.72 g/mol, XLogP of 4.44, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide is sourced from PubChem (CID 12851376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).