3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid

C9H10N4O4 — CID 175276682

IUPAC3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid
SMILESCC1=NC2(C)C(=N1)C(=O)N(C(=O)O)C(=O)N2C
InChIInChI=1S/C9H10N4O4/c1-4-10-5-6(14)13(8(16)17)7(15)12(3)9(5,2)11-4/h1-3H3,(H,16,17)
InChIKeyJJZAAPLVVFAFEB-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.15
Rot. Bonds

About 3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid

3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid (PubChem CID 175276682) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid.

Molecular Properties

Compound Name3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid
PubChem CID175276682
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid
SMILESCC1=NC2(C)C(=N1)C(=O)N(C(=O)O)C(=O)N2C
InChIInChI=1S/C9H10N4O4/c1-4-10-5-6(14)13(8(16)17)7(15)12(3)9(5,2)11-4/h1-3H3,(H,16,17)
InChIKeyJJZAAPLVVFAFEB-UHFFFAOYSA-N
XLogP0.15
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid?
The IUPAC name of 3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid (CID 175276682) is 3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid.
What is the SMILES notation for 3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid?
The canonical SMILES for 3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid is CC1=NC2(C)C(=N1)C(=O)N(C(=O)O)C(=O)N2C.
What is the InChIKey of 3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid?
The InChIKey is JJZAAPLVVFAFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c1-4-10-5-6(14)13(8(16)17)7(15)12(3)9(5,2)11-4/h1-3H3,(H,16,17).
What are the key properties of 3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid?
3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid has a molecular weight of 238.20 g/mol, XLogP of 0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8-trimethyl-2,6-dioxopurine-1-carboxylic acid is sourced from PubChem (CID 175276682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).