Structure

InChI Key TZCPCKNHXULUIY-RGULYWFUSA-N
Smile CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H82NO10P
Molecular Weight 792.09
AlogP 11.51
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 42.0
Polar Surface Area 171.68
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 54.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Attention Deficit Disorder with Hyperactivity 2 D001289 ClinicalTrials

Cross References

Resources Reference
ChEBI 84519
ChEMBL CHEMBL4297669
DrugBank DB00144
FDA SRS 394XK0IH40
Human Metabolome Database HMDB0012378
PDB P5S
SureChEMBL SCHEMBL24649
ZINC ZINC000085588270