[(1S,4R)-4-(2-AMINO-6-CHLORO-9H-PURIN-9-YL)CYCLOPENT-2-EN-1-YL]METHANOL--HYDROGEN CHLORIDE (1/1)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70635343

Structure

InChI Key VZJFPECAPXUELG-HHQFNNIRSA-N
Smiles Cl.NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(Cl)=N1
InChI
InChI=1S/C11H12ClN5O/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18/h1-2,5-7,18H,3-4H2,(H2,13,15,16)/t6-,7-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12Cl1N5O1
Molecular Weight 265.07
AlogP 1.0
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 90.58
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 172015-79-1
NORMAN SUSDAT
PubChem 23654840
ChemSpider 9601477.0
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