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

C14H20BrN4O3+ — CID 74776474

IUPAC8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
SMILESCCCCN1C(=O)C2C(=NC(Br)=[N+]2C(C)C(C)=O)N(C)C1=O
InChIInChI=1S/C14H20BrN4O3/c1-5-6-7-18-12(21)10-11(17(4)14(18)22)16-13(15)19(10)8(2)9(3)20/h8,10H,5-7H2,1-4H3/q+1
InChIKeyHPOMJJVDKIEXAS-UHFFFAOYSA-N
MW372.24 g/mol
LogP1.20
Rot. Bonds5

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

8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione (PubChem CID 74776474) has the molecular formula C14H20BrN4O3+ and a molecular weight of 372.24 g/mol. Its IUPAC name is 8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
PubChem CID74776474
Molecular FormulaC14H20BrN4O3+
Molecular Weight372.24 g/mol
Exact Mass371.07
IUPAC Name8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
SMILESCCCCN1C(=O)C2C(=NC(Br)=[N+]2C(C)C(C)=O)N(C)C1=O
InChIInChI=1S/C14H20BrN4O3/c1-5-6-7-18-12(21)10-11(17(4)14(18)22)16-13(15)19(10)8(2)9(3)20/h8,10H,5-7H2,1-4H3/q+1
InChIKeyHPOMJJVDKIEXAS-UHFFFAOYSA-N
XLogP1.20
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 51.20
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-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione (CID 74776474) is 8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione is CCCCN1C(=O)C2C(=NC(Br)=[N+]2C(C)C(C)=O)N(C)C1=O.
What is the InChIKey of 8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The InChIKey is HPOMJJVDKIEXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN4O3/c1-5-6-7-18-12(21)10-11(17(4)14(18)22)16-13(15)19(10)8(2)9(3)20/h8,10H,5-7H2,1-4H3/q+1.
What are the key properties of 8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione has a molecular weight of 372.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-butyl-3-methyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74776474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).