N-(3-CARBOXYPROPIONYL)-L-TYROSINE, 2'-ESTER WITH ADENOSINE CYCLIC 3',5'-(HYDROGEN PHOSPHATE)

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

Structure

InChI Key LAFZLPIELHLSEB-SWONRLGOSA-N
Smiles COC(=O)[C@H](Cc1ccc(O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)cc1)NC(=O)C=CC=O
InChI
InChI=1S/C24H27N6O11P/c1-38-24(35)15(29-17(32)3-2-8-31)9-13-4-6-14(7-5-13)41-42(36,37)39-10-16-19(33)20(34)23(40-16)30-12-28-18-21(25)26-11-27-22(18)30/h2-8,11-12,15-16,19-20,23,33-34H,9-10H2,1H3,(H,29,32)(H,36,37)(H2,25,26,27)/b3-2+/t15-,16+,19+,20+,23+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27N6O11P1
Molecular Weight 606.15
AlogP 0.02
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 251.03
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 60448-20-6
NORMAN SUSDAT
CONTENTS