Xanthine

C5H4N4O2 — CID 1188

IUPAC3,7-dihydropurine-2,6-dione
SMILESC1=NC2=C(N1)C(=O)NC(=O)N2
InChIInChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKeyLRFVTYWOQMYALW-UHFFFAOYSA-N
MW152.11 g/mol
LogP-0.70
Rot. Bonds

About Xanthine

Xanthine (PubChem CID 1188) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is 3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound NameXanthine
PubChem CID1188
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Name3,7-dihydropurine-2,6-dione
SMILESC1=NC2=C(N1)C(=O)NC(=O)N2
InChIInChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKeyLRFVTYWOQMYALW-UHFFFAOYSA-N
XLogP-0.70
TPSA86.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity217

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Caffeine
CID 2519
Theophylline
CID 2153
Theobromine
CID 5429
Guanine
CID 135398634
Paraxanthine
CID 4687
5-Aminoimidazole-4-carboxamide
CID 9679
Hypoxanthine
CID 135398638
7-Methylxanthine
CID 68374
Dacarbazine
CID 135398738
1-Methylxanthine
CID 80220
3-Methylxanthine
CID 70639
Enprofylline
CID 1676

Frequently Asked Questions

What is the IUPAC name of Xanthine?
The IUPAC name of Xanthine (CID 1188) is 3,7-dihydropurine-2,6-dione.
What is the SMILES notation for Xanthine?
The canonical SMILES for Xanthine is C1=NC2=C(N1)C(=O)NC(=O)N2.
What is the InChIKey of Xanthine?
The InChIKey is LRFVTYWOQMYALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11).
What are the key properties of Xanthine?
Xanthine has a molecular weight of 152.11 g/mol, XLogP of -0.70, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Xanthine is sourced from PubChem (CID 1188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).