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

C13H16BrN4O3+ — CID 74776475

IUPAC8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CCN1C(=O)C2C(=NC(Br)=[N+]2C(C)C(C)=O)N(C)C1=O
InChIInChI=1S/C13H16BrN4O3/c1-5-6-17-11(20)9-10(16(4)13(17)21)15-12(14)18(9)7(2)8(3)19/h5,7,9H,1,6H2,2-4H3/q+1
InChIKeyPIENSGXVZIAQCD-UHFFFAOYSA-N
MW356.20 g/mol
LogP0.59
Rot. Bonds4

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

8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione (PubChem CID 74776475) has the molecular formula C13H16BrN4O3+ and a molecular weight of 356.20 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
PubChem CID74776475
Molecular FormulaC13H16BrN4O3+
Molecular Weight356.20 g/mol
Exact Mass355.04
IUPAC Name8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CCN1C(=O)C2C(=NC(Br)=[N+]2C(C)C(C)=O)N(C)C1=O
InChIInChI=1S/C13H16BrN4O3/c1-5-6-17-11(20)9-10(16(4)13(17)21)15-12(14)18(9)7(2)8(3)19/h5,7,9H,1,6H2,2-4H3/q+1
InChIKeyPIENSGXVZIAQCD-UHFFFAOYSA-N
XLogP0.59
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)acetamide
CID 133606167
8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73198848
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 73269129
8-bromo-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73328555
8-bromo-1,7-diethyl-3-methyl-5H-purin-7-ium-2,6-dione
CID 74526078
8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74526079
8-bromo-1-ethyl-3-methyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione
CID 74526080
8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
CID 74776474
2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 74776507
8-bromo-3-methyl-1-(3-methylbutyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
CID 74824953
8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
CID 74824954

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione (CID 74776475) is 8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione is C=CCN1C(=O)C2C(=NC(Br)=[N+]2C(C)C(C)=O)N(C)C1=O.
What is the InChIKey of 8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The InChIKey is PIENSGXVZIAQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN4O3/c1-5-6-17-11(20)9-10(16(4)13(17)21)15-12(14)18(9)7(2)8(3)19/h5,7,9H,1,6H2,2-4H3/q+1.
What are the key properties of 8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione?
8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione has a molecular weight of 356.20 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74776475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).