8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione

C11H16BrN4O2+ — CID 73328555

IUPAC8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H16BrN4O2/c1-6(2)5-16-7-8(13-10(16)12)14(3)11(18)15(4)9(7)17/h6-7H,5H2,1-4H3/q+1
InChIKeyCGKKABPUWYZNGK-UHFFFAOYSA-N
MW316.18 g/mol
LogP0.71
Rot. Bonds2

About 8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione

8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73328555) has the molecular formula C11H16BrN4O2+ and a molecular weight of 316.18 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
PubChem CID73328555
Molecular FormulaC11H16BrN4O2+
Molecular Weight316.18 g/mol
Exact Mass315.05
IUPAC Name8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H16BrN4O2/c1-6(2)5-16-7-8(13-10(16)12)14(3)11(18)15(4)9(7)17/h6-7H,5H2,1-4H3/q+1
InChIKeyCGKKABPUWYZNGK-UHFFFAOYSA-N
XLogP0.71
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (CID 73328555) is 8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is CC(C)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is CGKKABPUWYZNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN4O2/c1-6(2)5-16-7-8(13-10(16)12)14(3)11(18)15(4)9(7)17/h6-7H,5H2,1-4H3/q+1.
What are the key properties of 8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 316.18 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73328555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).