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8-Chloroguanine

CAT: 0127-OR1001737-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1001737-01Size:100 mg
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CAS Number
22052-03-5
Purity
98%
Smiles
O=C1NC(N)=NC2=C1N=C(Cl)N2

Chemical Information

8-Chloroguanine

a guanine derivative

CAS Number22052-03-5
PubChem CID135665267
IUPAC Name2-amino-8-chloro-1,7-dihydropurin-6-one
Molecular FormulaC5H4ClN5O
Molecular Weight185.57
XLogP-0.1
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity254
SMILES
C12=C(N=C(NC1=O)N)N=C(N2)Cl
InChI
InChI=1S/C5H4ClN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)
InChIKey
YCFWZXAEOXKNHL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Chloroguanine
CAS: 22052-03-5
CID: 135665267
Formula: C5H4ClN5O
MW: 185.57
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight185.57
XLogP3-0.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass185.0104375
Monoisotopic Mass185.0104375
Topological Polar Surface Area96.2 Ų
Heavy Atom Count12
Formal Charge0
Complexity254
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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