1,3,7-trimethylpurine-2,6-dione

C8H10N4O2 — CID 2519

💊View drug profile → caffeine
IUPAC1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-N
MW194.19 g/mol
LogP-1.03
Rot. Bonds

About 1,3,7-trimethylpurine-2,6-dione

1,3,7-trimethylpurine-2,6-dione (PubChem CID 2519) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethylpurine-2,6-dione
PubChem CID2519
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-N
XLogP-1.03
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3,7-trimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Theophylline
CID 2153
Theobromine
CID 5429
Xanthine
CID 1188
Paraxanthine
CID 4687
Temozolomide
CID 5394
Diprophylline
CID 3182
7-Methylxanthine
CID 68374
Pentoxifylline
CID 4740
Proxyphylline
CID 4977
1-Methylxanthine
CID 80220
Propentofylline
CID 4938
3-Methylxanthine
CID 70639

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 1,3,7-trimethylpurine-2,6-dione (CID 2519) is 1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethylpurine-2,6-dione?
The InChIKey is RYYVLZVUVIJVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3.
What are the key properties of 1,3,7-trimethylpurine-2,6-dione?
1,3,7-trimethylpurine-2,6-dione has a molecular weight of 194.19 g/mol, XLogP of -1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 2519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).