N(4)-ADENOSYL-N(4)-METHYL-2,4-DIAMINOBUTANOIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AC4E80KX81
EPA CompTox DTXSID10920563

Structure

InChI Key JISVTSUBJCPLSV-TWBCTODHSA-N
Smiles CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI
InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H23N7O5
Molecular Weight 381.18
AlogP -2.24
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 185.87
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 111770-79-7
NORMAN SUSDAT
FDA SRS AC4E80KX81
PubChem 188380
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