1H-THIENO[3,4-D]IMIDAZOLE-4-PENTANOIC ACID, HEXAHYDRO-2-OXO-, (3AS,4S,6AR)-, COMPD. WITH N-(2,5-DIOXO-4-IMIDAZOLIDINYL)UREA (1:1)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Smiles NC(=O)NC1NC(=O)NC1=O.OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12;NC(=O)NC1NC(=O)NC1=O.OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23;[H][C@@]1(CCCCC(O)=O)SC[C@]2([H])N=C(O)N[C@]12[H];C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2;OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16N2O3S1
Molecular Weight 244.09
AlogP 1.0
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 81.92
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 4492-73-3
NORMAN SUSDAT
CONTENTS