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

C9H8N4O5 — CID 822327

IUPAC1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid
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)
InChIKeyHXXQJEUEICLLLJ-UHFFFAOYSA-N
MW252.19 g/mol
LogP-1.98
Rot. Bonds1

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

1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid (PubChem CID 822327) has the molecular formula C9H8N4O5 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid
PubChem CID822327
Molecular FormulaC9H8N4O5
Molecular Weight252.19 g/mol
Exact Mass252.05
IUPAC Name1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid
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)
InChIKeyHXXQJEUEICLLLJ-UHFFFAOYSA-N
XLogP-1.98
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 5-1.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid?
The IUPAC name of 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid (CID 822327) is 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid 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-carboxylic acid?
The InChIKey is HXXQJEUEICLLLJ-UHFFFAOYSA-N. 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).
What are the key properties of 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid?
1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of -1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid is sourced from PubChem (CID 822327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).