PANTETHINE

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Synonyms
Status
Molecule Category Free-form
ATC A11HA32
UNII 7K81IL792L

Structure

InChI Key DJWYOLJPSHDSAL-ROUUACIJSA-N
Smiles CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChI
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H42N4O8S2
Molecular Weight 554.73
AlogP -1.63
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 19.0
Polar Surface Area 197.32
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 36.0

Related Entries

Cross References

Resources Reference
ChEBI 31959
ChEMBL CHEMBL2104786
DrugBank DB11190
DrugCentral 3417
FDA SRS 7K81IL792L
Human Metabolome Database HMDB0003828
PubChem 452306
SureChEMBL SCHEMBL1650348
ZINC ZINC000003874604
CONTENTS