3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione

C15H19N7O4 — CID 46583670

IUPAC3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cnc([N+](=O)[O-])c1)n2CC
InChIInChI=1S/C15H19N7O4/c1-3-5-6-21-13-12(14(23)18-15(21)24)20(4-2)11(17-13)8-19-7-10(16-9-19)22(25)26/h7,9H,3-6,8H2,1-2H3,(H,18,23,24)
InChIKeyVGJADSIKMGJWRR-UHFFFAOYSA-N
MW361.36 g/mol
LogP0.86
Rot. Bonds7

About 3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione

3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione (PubChem CID 46583670) has the molecular formula C15H19N7O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione
PubChem CID46583670
Molecular FormulaC15H19N7O4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cnc([N+](=O)[O-])c1)n2CC
InChIInChI=1S/C15H19N7O4/c1-3-5-6-21-13-12(14(23)18-15(21)24)20(4-2)11(17-13)8-19-7-10(16-9-19)22(25)26/h7,9H,3-6,8H2,1-2H3,(H,18,23,24)
InChIKeyVGJADSIKMGJWRR-UHFFFAOYSA-N
XLogP0.86
TPSA133.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
CID 3879767
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-methyl-6-nitrobenzoate
CID 55459593
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 167807424
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
CID 46690218
3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione
CID 51224438
3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate
CID 7024303
3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55547298
1-hexyl-4-nitroimidazole
CID 26793694
3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 55410547
4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methylamino]benzonitrile
CID 55409686

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione (CID 46583670) is 3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cnc([N+](=O)[O-])c1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione?
The InChIKey is VGJADSIKMGJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O4/c1-3-5-6-21-13-12(14(23)18-15(21)24)20(4-2)11(17-13)8-19-7-10(16-9-19)22(25)26/h7,9H,3-6,8H2,1-2H3,(H,18,23,24).
What are the key properties of 3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione has a molecular weight of 361.36 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[(4-nitroimidazol-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 46583670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).