[3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C31H22Br2N4O8 — CID 155898321

About [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 155898321) has the molecular formula C31H22Br2N4O8 and a molecular weight of 738.35 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 155898321
• Molecular Formula: C31H22Br2N4O8
• Molecular Weight: 738.35 g/mol
• Exact Mass: 735.98
• IUPAC Name: [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OCC1OC(n2nc(Br)c3c(=O)[nH]c(Br)nc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H22Br2N4O8/c32-24-21-25(34-31(33)35-26(21)38)37(36-24)27-23(45-30(41)19-14-8-3-9-15-19)22(44-29(40)18-12-6-2-7-13-18)20(43-27)16-42-28(39)17-10-4-1-5-11-17/h1-15,20,22-23,27H,16H2,(H,34,35,38)
• InChIKey: AQIVLCPMKNSFDU-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 151.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.35
LogP ≤ 5	4.85
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 [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 155898321) is [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2nc(Br)c3c(=O)[nH]c(Br)nc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is AQIVLCPMKNSFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Br2N4O8/c32-24-21-25(34-31(33)35-26(21)38)37(36-24)27-23(45-30(41)19-14-8-3-9-15-19)22(44-29(40)18-12-6-2-7-13-18)20(43-27)16-42-28(39)17-10-4-1-5-11-17/h1-15,20,22-23,27H,16H2,(H,34,35,38).

What are the key properties of [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

[3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 738.35 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibenzoyloxy-5-(3,6-dibromo-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 155898321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).