1,N(6)-ETHENODEOXYADENOSINE

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key XQQIMTUYVDUWKJ-ZQTLJVIJSA-N
Smiles OC[C@H]1OC(C[C@@H]1O)n2cnc3c4nccn4cnc23
InChI
InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13N5O3
Molecular Weight 275.1
AlogP -0.28
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 97.7
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 68498-25-9
NORMAN SUSDAT
CONTENTS