[(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate

C26H43N5O6 — CID 54175678

About [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate

[(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate (PubChem CID 54175678) has the molecular formula C26H43N5O6 and a molecular weight of 521.66 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate
• PubChem CID: 54175678
• Molecular Formula: C26H43N5O6
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.32
• IUPAC Name: [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CON=[N+]=[N-]
• InChI: InChI=1S/C26H43N5O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(32)37-21-17-23(36-22(21)19-35-30-29-27)31-18-20(2)25(33)28-26(31)34/h18,21-23H,3-17,19H2,1-2H3,(H,28,33,34)/t21-,22+,23+/m0/s1
• InChIKey: OYEHVVFJDJGKGI-YTFSRNRJSA-N
• XLogP: 5.77
• TPSA: 148.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate?

The IUPAC name of [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate (CID 54175678) is [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate.

What is the SMILES notation for [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate?

The canonical SMILES for [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CON=[N+]=[N-].

What is the InChIKey of [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate?

The InChIKey is OYEHVVFJDJGKGI-YTFSRNRJSA-N. The full InChI is InChI=1S/C26H43N5O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(32)37-21-17-23(36-22(21)19-35-30-29-27)31-18-20(2)25(33)28-26(31)34/h18,21-23H,3-17,19H2,1-2H3,(H,28,33,34)/t21-,22+,23+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate?

[(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate has a molecular weight of 521.66 g/mol, XLogP of 5.77, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate is sourced from PubChem (CID 54175678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).