methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate

C26H44N2O8 — CID 169033931

About methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate

methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate (PubChem CID 169033931) has the molecular formula C26H44N2O8 and a molecular weight of 512.64 g/mol. Its IUPAC name is methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate.

Molecular Properties

• Compound Name: methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate
• PubChem CID: 169033931
• Molecular Formula: C26H44N2O8
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.31
• IUPAC Name: methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate
• SMILES: COC(=O)CCCCCCCCCCCCCCCOC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O
• InChI: InChI=1S/C26H44N2O8/c1-34-22(31)15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-35-24-20(19-29)36-25(23(24)32)28-17-16-21(30)27-26(28)33/h16-17,20,23-25,29,32H,2-15,18-19H2,1H3,(H,27,30,33)
• InChIKey: FJOZEMMSXGRJQN-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 140.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
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 methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate?

The IUPAC name of methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate (CID 169033931) is methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate.

What is the SMILES notation for methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate?

The canonical SMILES for methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate is COC(=O)CCCCCCCCCCCCCCCOC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O.

What is the InChIKey of methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate?

The InChIKey is FJOZEMMSXGRJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O8/c1-34-22(31)15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-35-24-20(19-29)36-25(23(24)32)28-17-16-21(30)27-26(28)33/h16-17,20,23-25,29,32H,2-15,18-19H2,1H3,(H,27,30,33).

What are the key properties of methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate?

methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate has a molecular weight of 512.64 g/mol, XLogP of 2.81, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate is sourced from PubChem (CID 169033931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).