Xanthine
Xanthine synonyms
EPA Pesticide Chemical Code 116900; 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-
Graphical representations:
View large 3D structure
Molecular Formula: C5H4N4O2
Natural Isotopic Abundance Mass: 152.1108600000
Mono-Isotopic Molecular Masses:
- C12N14: 152.033425393
- C13N14: 157.050199582
- C12N15: 156.021564966
- C13N15: 157.050199582
InChI string: InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H
IUPAC: 3,7-dihydropurine-2,6-dione
PubChem Compound (CID): 1188KEGG Compound ID: C00385
CAS Registry number: 16819-86-6 28522-58-9 33669-67-9 42911-15-9 6050-36-8 6053-41-4 69-89-6
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.
InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)