Molecular Identity
Xanthine
3,7-dihydropurine-2,6-dione
PubChem CID: 1188
9H-xanthine is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 7H-xanthine.
2D Structure
Properties
C5H4N4O2
Molecular Formula
152.11
Molecular Weight
g/mol
152.0334
Exact Mass
Da
-0.7
XLogP
Drug-like (Lipinski: < 5)
86.9
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
3
H-Bond Acceptors
217
Complexity
SMILES
Canonical SMILES
SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2Isomeric SMILES
SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2Synonyms(20)
xanthine69-89-62,6-Dihydroxypurine2,6-dioxopurineXanthinIsoxanthineXanthic oxide1H-Purine-2,6-diolPseudoxanthine9H-Purine-2,6-diol3,7-Dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-Purine-2,6-diol3,7-dihydropurine-2,6-dione2,6(1,3)-Purinedion
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Xanthine
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