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

C14H18BrN4O3+ — CID 74824954

IUPAC8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
SMILESC=C(C)CN1C(=O)C2C(=NC(Br)=[N+]2C(C)C(C)=O)N(C)C1=O
InChIInChI=1S/C14H18BrN4O3/c1-7(2)6-18-12(21)10-11(17(5)14(18)22)16-13(15)19(10)8(3)9(4)20/h8,10H,1,6H2,2-5H3/q+1
InChIKeyQNHJNTDXDASGAD-UHFFFAOYSA-N
MW370.23 g/mol
LogP0.98
Rot. Bonds4

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

8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione (PubChem CID 74824954) has the molecular formula C14H18BrN4O3+ and a molecular weight of 370.23 g/mol. Its IUPAC name is 8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
PubChem CID74824954
Molecular FormulaC14H18BrN4O3+
Molecular Weight370.23 g/mol
Exact Mass369.06
IUPAC Name8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
SMILESC=C(C)CN1C(=O)C2C(=NC(Br)=[N+]2C(C)C(C)=O)N(C)C1=O
InChIInChI=1S/C14H18BrN4O3/c1-7(2)6-18-12(21)10-11(17(5)14(18)22)16-13(15)19(10)8(3)9(4)20/h8,10H,1,6H2,2-5H3/q+1
InChIKeyQNHJNTDXDASGAD-UHFFFAOYSA-N
XLogP0.98
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione (CID 74824954) is 8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione is C=C(C)CN1C(=O)C2C(=NC(Br)=[N+]2C(C)C(C)=O)N(C)C1=O.
What is the InChIKey of 8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The InChIKey is QNHJNTDXDASGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN4O3/c1-7(2)6-18-12(21)10-11(17(5)14(18)22)16-13(15)19(10)8(3)9(4)20/h8,10H,1,6H2,2-5H3/q+1.
What are the key properties of 8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
8-bromo-3-methyl-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione has a molecular weight of 370.23 g/mol, XLogP of 0.98, 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-1-(2-methylprop-2-enyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74824954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).