1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid

C8H10N4O6S — CID 174861232

IUPAC1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid
SMILESCN1C(=O)C2=NC(=O)N(C)C2(C)N(S(=O)(=O)O)C1=O
InChIInChI=1S/C8H10N4O6S/c1-8-4(9-6(14)11(8)3)5(13)10(2)7(15)12(8)19(16,17)18/h1-3H3,(H,16,17,18)
InChIKeyNYALJMMDEFXSNT-UHFFFAOYSA-N
MW290.26 g/mol
LogP-1.09
Rot. Bonds1

About 1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid

1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid (PubChem CID 174861232) has the molecular formula C8H10N4O6S and a molecular weight of 290.26 g/mol. Its IUPAC name is 1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid.

Molecular Properties

Compound Name1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid
PubChem CID174861232
Molecular FormulaC8H10N4O6S
Molecular Weight290.26 g/mol
Exact Mass290.03
IUPAC Name1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid
SMILESCN1C(=O)C2=NC(=O)N(C)C2(C)N(S(=O)(=O)O)C1=O
InChIInChI=1S/C8H10N4O6S/c1-8-4(9-6(14)11(8)3)5(13)10(2)7(15)12(8)19(16,17)18/h1-3H3,(H,16,17,18)
InChIKeyNYALJMMDEFXSNT-UHFFFAOYSA-N
XLogP-1.09
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid?
The IUPAC name of 1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid (CID 174861232) is 1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid.
What is the SMILES notation for 1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid?
The canonical SMILES for 1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid is CN1C(=O)C2=NC(=O)N(C)C2(C)N(S(=O)(=O)O)C1=O.
What is the InChIKey of 1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid?
The InChIKey is NYALJMMDEFXSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O6S/c1-8-4(9-6(14)11(8)3)5(13)10(2)7(15)12(8)19(16,17)18/h1-3H3,(H,16,17,18).
What are the key properties of 1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid?
1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid has a molecular weight of 290.26 g/mol, XLogP of -1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,9-trimethyl-2,6,8-trioxopurine-3-sulfonic acid is sourced from PubChem (CID 174861232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).