XAN – xanthine

Name
WID XAN View in model
Name xanthine View in model
Traditional name Xan
IUPAC name 2,3,6,9-tetrahydro-1H-purine-2,6-dione
Cross references ChEBI: 17712, PubChem: 3675, CAS: 69-89-6, ThreeDMET: B00099, KNApSAcK: C00019660, ... 4 more
 
Classification
Type modified_nucleobase View in model
 
Structure
Empirical formula (pH 7.5) H4C5N4O2
SMILES (pH 7.5) O=C1NC2=C(N=CN2)C(=O)N1
Charge (pH 7.5) 0
Is hydrophobic False View in model
Molecular weight (Da) 152.11 View in model
van der Waals volume 
(pH 7.5; Å3 molecule‑1)
111.31
ΔfG'o (pH 7.5, 25C, I = 0; kJ mol‑1) 87.10
pI 3.79
logP -0.250
logD (pH 7.5) -0.250
 
Concentrations
Media composition (SP4; mM) 0.00430 View in model
 
Function
Reaction participant View in model
 
Metadata
Created 2012-10-01 15:07:09
Last updated 2012-10-01 15:12:36