(E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide

C27H45N3O6 — CID 13064697

About (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide

(E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide (PubChem CID 13064697) has the molecular formula C27H45N3O6 and a molecular weight of 507.67 g/mol. Its IUPAC name is (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide
• PubChem CID: 13064697
• Molecular Formula: C27H45N3O6
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.33
• IUPAC Name: (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
• InChI: InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)28-22-18-19-30(27(35)29-22)26-25(34)24(33)21(20-31)36-26/h9-10,18-19,21,24-26,31,33-34H,2-8,11-17,20H2,1H3,(H,28,29,32,35)/b10-9+/t21-,24-,25+,26-/m1/s1
• InChIKey: CDONIXJIKOVUIH-FNNZEKJRSA-N
• XLogP: 3.83
• TPSA: 133.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide?

The IUPAC name of (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide (CID 13064697) is (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide.

What is the SMILES notation for (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide?

The canonical SMILES for (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.

What is the InChIKey of (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide?

The InChIKey is CDONIXJIKOVUIH-FNNZEKJRSA-N. The full InChI is InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)28-22-18-19-30(27(35)29-22)26-25(34)24(33)21(20-31)36-26/h9-10,18-19,21,24-26,31,33-34H,2-8,11-17,20H2,1H3,(H,28,29,32,35)/b10-9+/t21-,24-,25+,26-/m1/s1.

What are the key properties of (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide?

(E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide has a molecular weight of 507.67 g/mol, XLogP of 3.83, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide is sourced from PubChem (CID 13064697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).