1-Methylxanthine

C6H6N4O2 — CID 80220

IUPAC1-methyl-3,7-dihydropurine-2,6-dione
SMILESCN1C(=O)C2=C(NC1=O)N=CN2
InChIInChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChIKeyMVOYJPOZRLFTCP-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.30
Rot. Bonds

About 1-Methylxanthine

1-Methylxanthine (PubChem CID 80220) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 1-methyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-Methylxanthine
PubChem CID80220
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name1-methyl-3,7-dihydropurine-2,6-dione
SMILESCN1C(=O)C2=C(NC1=O)N=CN2
InChIInChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChIKeyMVOYJPOZRLFTCP-UHFFFAOYSA-N
XLogP-0.30
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity242

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-Methylxanthine?
The IUPAC name of 1-Methylxanthine (CID 80220) is 1-methyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-Methylxanthine?
The canonical SMILES for 1-Methylxanthine is CN1C(=O)C2=C(NC1=O)N=CN2.
What is the InChIKey of 1-Methylxanthine?
The InChIKey is MVOYJPOZRLFTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12).
What are the key properties of 1-Methylxanthine?
1-Methylxanthine has a molecular weight of 166.14 g/mol, XLogP of -0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Methylxanthine is sourced from PubChem (CID 80220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).