1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid

C13H18N4O4 — CID 22765193

IUPAC1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid
SMILESCCC(C)Cn1c(=O)n(C)c(=O)c2c1nc(C)n2C(=O)O
InChIInChI=1S/C13H18N4O4/c1-5-7(2)6-16-10-9(11(18)15(4)12(16)19)17(13(20)21)8(3)14-10/h7H,5-6H2,1-4H3,(H,20,21)
InChIKeyQWVKBSJJUPSIKV-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.78
Rot. Bonds3

About 1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid

1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid (PubChem CID 22765193) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid.

Molecular Properties

Compound Name1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid
PubChem CID22765193
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid
SMILESCCC(C)Cn1c(=O)n(C)c(=O)c2c1nc(C)n2C(=O)O
InChIInChI=1S/C13H18N4O4/c1-5-7(2)6-16-10-9(11(18)15(4)12(16)19)17(13(20)21)8(3)14-10/h7H,5-6H2,1-4H3,(H,20,21)
InChIKeyQWVKBSJJUPSIKV-UHFFFAOYSA-N
XLogP0.78
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
N-[4-amino-1-methyl-3-[(2R)-2-methylbutyl]-2,6-dioxopyrimidin-5-yl]acetamide
CID 94065195
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806
1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione
CID 82464966
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile
CID 158557686
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407
3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464889
8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione
CID 7021213
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione
CID 82465968

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid?
The IUPAC name of 1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid (CID 22765193) is 1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid.
What is the SMILES notation for 1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid?
The canonical SMILES for 1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid is CCC(C)Cn1c(=O)n(C)c(=O)c2c1nc(C)n2C(=O)O.
What is the InChIKey of 1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid?
The InChIKey is QWVKBSJJUPSIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-5-7(2)6-16-10-9(11(18)15(4)12(16)19)17(13(20)21)8(3)14-10/h7H,5-6H2,1-4H3,(H,20,21).
What are the key properties of 1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid?
1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid is sourced from PubChem (CID 22765193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).