1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate

C9H7N4O5- — CID 6947143

IUPAC1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate
SMILESCn1c(=O)c2nc(C(=O)[O-])c(=O)[nH]c2n(C)c1=O
InChIInChI=1S/C9H8N4O5/c1-12-5-3(7(15)13(2)9(12)18)10-4(8(16)17)6(14)11-5/h1-2H3,(H,11,14)(H,16,17)/p-1
InChIKeyHXXQJEUEICLLLJ-UHFFFAOYSA-M
MW251.18 g/mol
LogP-3.32
Rot. Bonds1

About 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate

1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate (PubChem CID 6947143) has the molecular formula C9H7N4O5- and a molecular weight of 251.18 g/mol. Its IUPAC name is 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate.

Molecular Properties

Compound Name1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate
PubChem CID6947143
Molecular FormulaC9H7N4O5-
Molecular Weight251.18 g/mol
Exact Mass251.04
IUPAC Name1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate
SMILESCn1c(=O)c2nc(C(=O)[O-])c(=O)[nH]c2n(C)c1=O
InChIInChI=1S/C9H8N4O5/c1-12-5-3(7(15)13(2)9(12)18)10-4(8(16)17)6(14)11-5/h1-2H3,(H,11,14)(H,16,17)/p-1
InChIKeyHXXQJEUEICLLLJ-UHFFFAOYSA-M
XLogP-3.32
TPSA129.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 5-3.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate 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 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate?
The IUPAC name of 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate (CID 6947143) is 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate.
What is the SMILES notation for 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate?
The canonical SMILES for 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate is Cn1c(=O)c2nc(C(=O)[O-])c(=O)[nH]c2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate?
The InChIKey is HXXQJEUEICLLLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N4O5/c1-12-5-3(7(15)13(2)9(12)18)10-4(8(16)17)6(14)11-5/h1-2H3,(H,11,14)(H,16,17)/p-1.
What are the key properties of 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate?
1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate has a molecular weight of 251.18 g/mol, XLogP of -3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylate is sourced from PubChem (CID 6947143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).