8-butyl-3-methyl-7H-purine-2,6-dione

C10H14N4O2 — CID 112568989

IUPAC8-butyl-3-methyl-7H-purine-2,6-dione
SMILESCCCCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H14N4O2/c1-3-4-5-6-11-7-8(12-6)14(2)10(16)13-9(7)15/h3-5H2,1-2H3,(H,11,12)(H,13,15,16)
InChIKeyNDWYWEWXBPJOPN-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.29
Rot. Bonds3

About 8-butyl-3-methyl-7H-purine-2,6-dione

8-butyl-3-methyl-7H-purine-2,6-dione (PubChem CID 112568989) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 8-butyl-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-butyl-3-methyl-7H-purine-2,6-dione
PubChem CID112568989
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name8-butyl-3-methyl-7H-purine-2,6-dione
SMILESCCCCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H14N4O2/c1-3-4-5-6-11-7-8(12-6)14(2)10(16)13-9(7)15/h3-5H2,1-2H3,(H,11,12)(H,13,15,16)
InChIKeyNDWYWEWXBPJOPN-UHFFFAOYSA-N
XLogP0.29
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-butyl-3-methyl-7H-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-ethyl-8-heptyl-7H-purine-2,6-dione
CID 115925569
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82465294
ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate
CID 43840163
(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid
CID 119360373
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 115925795
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-pyridin-2-ylpropanamide
CID 47840262
8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one
CID 70978513
8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione
CID 57350118

Frequently Asked Questions

What is the IUPAC name of 8-butyl-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-butyl-3-methyl-7H-purine-2,6-dione (CID 112568989) is 8-butyl-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-butyl-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-butyl-3-methyl-7H-purine-2,6-dione is CCCCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-butyl-3-methyl-7H-purine-2,6-dione?
The InChIKey is NDWYWEWXBPJOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-3-4-5-6-11-7-8(12-6)14(2)10(16)13-9(7)15/h3-5H2,1-2H3,(H,11,12)(H,13,15,16).
What are the key properties of 8-butyl-3-methyl-7H-purine-2,6-dione?
8-butyl-3-methyl-7H-purine-2,6-dione has a molecular weight of 222.25 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 112568989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).