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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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).