4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one

C27H47N3O6 — CID 69347447

About 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one (PubChem CID 69347447) has the molecular formula C27H47N3O6 and a molecular weight of 509.69 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one
• PubChem CID: 69347447
• Molecular Formula: C27H47N3O6
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.35
• IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one
• SMILES: CCCCCCCCCCCCCCCCCC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N
• InChI: InChI=1S/C27H47N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(32)20-18-30(27(35)29-25(20)28)26-24(34)23(33)22(19-31)36-26/h18,22-24,26,31,33-34H,2-17,19H2,1H3,(H2,28,29,35)/t22-,23-,24+,26-/m1/s1
• InChIKey: SSXXLKPHHLIOGP-QJXQVQFTSA-N
• XLogP: 3.88
• TPSA: 147.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one (CID 69347447) is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one is CCCCCCCCCCCCCCCCCC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N.

What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one?

The InChIKey is SSXXLKPHHLIOGP-QJXQVQFTSA-N. The full InChI is InChI=1S/C27H47N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(32)20-18-30(27(35)29-25(20)28)26-24(34)23(33)22(19-31)36-26/h18,22-24,26,31,33-34H,2-17,19H2,1H3,(H2,28,29,35)/t22-,23-,24+,26-/m1/s1.

What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one?

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one has a molecular weight of 509.69 g/mol, XLogP of 3.88, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one is sourced from PubChem (CID 69347447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).