3-methyl-5H-pteridine-6,7-dione

C7H6N4O2 — CID 23422158

IUPAC3-methyl-5H-pteridine-6,7-dione
SMILESCn1cnc2nc(=O)c(=O)[nH]c-2c1
InChIInChI=1S/C7H6N4O2/c1-11-2-4-5(8-3-11)10-7(13)6(12)9-4/h2-3H,1H3,(H,9,12)
InChIKeyPBHNZDZTFJLAGR-UHFFFAOYSA-N
MW178.15 g/mol
LogP-1.03
Rot. Bonds

About 3-methyl-5H-pteridine-6,7-dione

3-methyl-5H-pteridine-6,7-dione (PubChem CID 23422158) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-methyl-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name3-methyl-5H-pteridine-6,7-dione
PubChem CID23422158
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name3-methyl-5H-pteridine-6,7-dione
SMILESCn1cnc2nc(=O)c(=O)[nH]c-2c1
InChIInChI=1S/C7H6N4O2/c1-11-2-4-5(8-3-11)10-7(13)6(12)9-4/h2-3H,1H3,(H,9,12)
InChIKeyPBHNZDZTFJLAGR-UHFFFAOYSA-N
XLogP-1.03
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5H-pteridine-6,7-dione?
The IUPAC name of 3-methyl-5H-pteridine-6,7-dione (CID 23422158) is 3-methyl-5H-pteridine-6,7-dione.
What is the SMILES notation for 3-methyl-5H-pteridine-6,7-dione?
The canonical SMILES for 3-methyl-5H-pteridine-6,7-dione is Cn1cnc2nc(=O)c(=O)[nH]c-2c1.
What is the InChIKey of 3-methyl-5H-pteridine-6,7-dione?
The InChIKey is PBHNZDZTFJLAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c1-11-2-4-5(8-3-11)10-7(13)6(12)9-4/h2-3H,1H3,(H,9,12).
What are the key properties of 3-methyl-5H-pteridine-6,7-dione?
3-methyl-5H-pteridine-6,7-dione has a molecular weight of 178.15 g/mol, XLogP of -1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5H-pteridine-6,7-dione is sourced from PubChem (CID 23422158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).