bmse000127 Xanthine at BMRB

Xanthine

Purine-2(3H),6(1H)-dione; 1H-Purine-2,6-diol; Pseudoxanthine; Xanthine (VAN) (8CI); 3,7-Dihydro-1H-purine-2,6-dione; Purine-2,6-(1H,3H)-dione; Xanthic oxide; Isoxanthine; 9H-Purine-2,6-(1H,3H)-dione; 1H-Purine-2,6-dione, 3,7-dihydro-; Xanthine

Molecular Formula: C5 H4 N4 O2
Natural Isotopic Abundance Mass: 152.1108600000
Mono-Isotopic Molecular Masses: C12N14: 152.033425393; C13N14: 157.050199582; C12N15: 156.021564966; C13N15: 161.0383391552

Xanthine

InCHi String:
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

isomeric and canonical SMILES:
C1=NC2=C(N1)C(=O)NC(=O)N2

IUPAC: IUPAC cas: IUPAC openeye: IUPAC systematic
3,7-dihydropurine-2,6-dione

IUPAC traditional
3,7-dihydropurine-2,6-quinone

PubChem Substance (SID):   85164959   149179   3675
PubChem Compound (CID):   1188
KEGG: Compound ID   C00385
CAS Registry IDs:   16819-86-6   28522-58-9   33669-67-9   42911-15-9   6050-36-8   6053-41-4   69-89-6
PDB Chemical Component   XAN
Miscellaneous Databases and IDs:   CHEBI 17712   EINECS 200-718-6   CCRIS 994   NSC 14664

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.