8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione

C15H22BrN4O3+ — CID 74824953

IUPAC8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)C(C)[N+]1=C(Br)N=C2C1C(=O)N(CCC(C)C)C(=O)N2C
InChIInChI=1S/C15H22BrN4O3/c1-8(2)6-7-19-13(22)11-12(18(5)15(19)23)17-14(16)20(11)9(3)10(4)21/h8-9,11H,6-7H2,1-5H3/q+1
InChIKeyJSHOSRQXDOWZIG-UHFFFAOYSA-N
MW386.27 g/mol
LogP1.45
Rot. Bonds5

About 8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione

8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione (PubChem CID 74824953) has the molecular formula C15H22BrN4O3+ and a molecular weight of 386.27 g/mol. Its IUPAC name is 8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
PubChem CID74824953
Molecular FormulaC15H22BrN4O3+
Molecular Weight386.27 g/mol
Exact Mass385.09
IUPAC Name8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)C(C)[N+]1=C(Br)N=C2C1C(=O)N(CCC(C)C)C(=O)N2C
InChIInChI=1S/C15H22BrN4O3/c1-8(2)6-7-19-13(22)11-12(18(5)15(19)23)17-14(16)20(11)9(3)10(4)21/h8-9,11H,6-7H2,1-5H3/q+1
InChIKeyJSHOSRQXDOWZIG-UHFFFAOYSA-N
XLogP1.45
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione (CID 74824953) is 8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione is CC(=O)C(C)[N+]1=C(Br)N=C2C1C(=O)N(CCC(C)C)C(=O)N2C.
What is the InChIKey of 8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The InChIKey is JSHOSRQXDOWZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN4O3/c1-8(2)6-7-19-13(22)11-12(18(5)15(19)23)17-14(16)20(11)9(3)10(4)21/h8-9,11H,6-7H2,1-5H3/q+1.
What are the key properties of 8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione has a molecular weight of 386.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74824953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).