7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione

C24H33BrN4O4 — CID 154938002

About 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione

7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione (PubChem CID 154938002) has the molecular formula C24H33BrN4O4 and a molecular weight of 521.46 g/mol. Its IUPAC name is 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione
• PubChem CID: 154938002
• Molecular Formula: C24H33BrN4O4
• Molecular Weight: 521.46 g/mol
• Exact Mass: 520.17
• IUPAC Name: 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione
• SMILES: CCC(C)n1c2c(c(=O)n(CCCOC3CCCCO3)c1=O)N(Cc1ccccc1)C(Br)N2
• InChI: InChI=1S/C24H33BrN4O4/c1-3-17(2)29-21-20(28(23(25)26-21)16-18-10-5-4-6-11-18)22(30)27(24(29)31)13-9-15-33-19-12-7-8-14-32-19/h4-6,10-11,17,19,23,26H,3,7-9,12-16H2,1-2H3
• InChIKey: LRNILLCTQRNSBM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 77.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione?

The IUPAC name of 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione (CID 154938002) is 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione?

The canonical SMILES for 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione is CCC(C)n1c2c(c(=O)n(CCCOC3CCCCO3)c1=O)N(Cc1ccccc1)C(Br)N2.

What is the InChIKey of 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione?

The InChIKey is LRNILLCTQRNSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrN4O4/c1-3-17(2)29-21-20(28(23(25)26-21)16-18-10-5-4-6-11-18)22(30)27(24(29)31)13-9-15-33-19-12-7-8-14-32-19/h4-6,10-11,17,19,23,26H,3,7-9,12-16H2,1-2H3.

What are the key properties of 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione?

7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione has a molecular weight of 521.46 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-bromo-3-butan-2-yl-1-[3-(oxan-2-yloxy)propyl]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 154938002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).