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Xanthine 98% For Biochemistry

CAT: 1507-284400005Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
69-89-6
HSN Code
29335990

Chemical Information

Xanthine

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.

CAS Number69-89-6
PubChem CID1188
IUPAC Name3,7-dihydropurine-2,6-dione
Molecular FormulaC5H4N4O2
Molecular Weight152.11
XLogP-0.7
Topological Polar Surface Area86.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity217
SMILES
C1=NC2=C(N1)C(=O)NC(=O)N2
InChI
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey
LRFVTYWOQMYALW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Xanthine
CAS: 69-89-6
CID: 1188
Formula: C5H4N4O2
MW: 152.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.11
XLogP3-0.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass152.03342538
Monoisotopic Mass152.03342538
Topological Polar Surface Area86.9 Ų
Heavy Atom Count11
Formal Charge0
Complexity217
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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