[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate

C31H27N3O8 — CID 67175371

About [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 67175371) has the molecular formula C31H27N3O8 and a molecular weight of 569.57 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 67175371
• Molecular Formula: C31H27N3O8
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.18
• IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
• SMILES: CC1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)OC1n1ccc(N)nc1=O
• InChI: InChI=1S/C31H27N3O8/c1-31(42-28(37)22-15-9-4-10-16-22)25(41-27(36)21-13-7-3-8-14-21)23(19-39-26(35)20-11-5-2-6-12-20)40-29(31)34-18-17-24(32)33-30(34)38/h2-18,23,25,29H,19H2,1H3,(H2,32,33,38)
• InChIKey: IRAMWHWZWCXMKB-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (CID 67175371) is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate is CC1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)OC1n1ccc(N)nc1=O.

What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is IRAMWHWZWCXMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O8/c1-31(42-28(37)22-15-9-4-10-16-22)25(41-27(36)21-13-7-3-8-14-21)23(19-39-26(35)20-11-5-2-6-12-20)40-29(31)34-18-17-24(32)33-30(34)38/h2-18,23,25,29H,19H2,1H3,(H2,32,33,38).

What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 569.57 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 67175371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).