3-Methylxanthine

C6H6N4O2 — CID 70639

IUPAC3-methyl-7H-purine-2,6-dione
SMILESCN1C2=C(C(=O)NC1=O)NC=N2
InChIInChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKeyGMSNIKWWOQHZGF-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.70
Rot. Bonds

About 3-Methylxanthine

3-Methylxanthine (PubChem CID 70639) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-Methylxanthine
PubChem CID70639
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name3-methyl-7H-purine-2,6-dione
SMILESCN1C2=C(C(=O)NC1=O)NC=N2
InChIInChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKeyGMSNIKWWOQHZGF-UHFFFAOYSA-N
XLogP-0.70
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 ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Caffeine
CID 2519
Theophylline
CID 2153
Theobromine
CID 5429
Guanine
CID 135398634
Xanthine
CID 1188
Paraxanthine
CID 4687
5-Aminoimidazole-4-carboxamide
CID 9679
Hypoxanthine
CID 135398638
Temozolomide
CID 5394
7-Methylxanthine
CID 68374
Aminophylline
CID 9433
Dacarbazine
CID 135398738

Frequently Asked Questions

What is the IUPAC name of 3-Methylxanthine?
The IUPAC name of 3-Methylxanthine (CID 70639) is 3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-Methylxanthine?
The canonical SMILES for 3-Methylxanthine is CN1C2=C(C(=O)NC1=O)NC=N2.
What is the InChIKey of 3-Methylxanthine?
The InChIKey is GMSNIKWWOQHZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12).
What are the key properties of 3-Methylxanthine?
3-Methylxanthine has a molecular weight of 166.14 g/mol, XLogP of -0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methylxanthine is sourced from PubChem (CID 70639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).