[5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate

C26H23N5O8 — CID 20823702

About [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate

[5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate (PubChem CID 20823702) has the molecular formula C26H23N5O8 and a molecular weight of 533.50 g/mol. Its IUPAC name is [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate
• PubChem CID: 20823702
• Molecular Formula: C26H23N5O8
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.15
• IUPAC Name: [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate
• SMILES: CCC(=O)C1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N=[N+]=[N-]
• InChI: InChI=1S/C26H23N5O8/c1-2-17(32)20-19(29-30-27)21(38-24(34)15-9-5-3-6-10-15)22(39-25(35)16-11-7-4-8-12-16)23(37-20)31-14-13-18(33)28-26(31)36/h3-14,19-23H,2H2,1H3,(H,28,33,36)
• InChIKey: NJNMRKFVVOLCEM-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 182.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate?

The IUPAC name of [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate (CID 20823702) is [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate.

What is the SMILES notation for [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate?

The canonical SMILES for [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate is CCC(=O)C1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N=[N+]=[N-].

What is the InChIKey of [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate?

The InChIKey is NJNMRKFVVOLCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O8/c1-2-17(32)20-19(29-30-27)21(38-24(34)15-9-5-3-6-10-15)22(39-25(35)16-11-7-4-8-12-16)23(37-20)31-14-13-18(33)28-26(31)36/h3-14,19-23H,2H2,1H3,(H,28,33,36).

What are the key properties of [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate?

[5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate has a molecular weight of 533.50 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate is sourced from PubChem (CID 20823702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).