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35013-72-0 | 2,5-Pyrrolidinedione,1-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]oxy]-
CAS No: 35013-72-0 Catalog No: AG00I6XN MDL No:MFCD00078531
Product Description
Catalog Number:
AG00I6XN
Chemical Name:
2,5-Pyrrolidinedione,1-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]oxy]-
CAS Number:
35013-72-0
Molecular Formula:
C14H19N3O5S
Molecular Weight:
341.3828
MDL Number:
MFCD00078531
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
InChI:
InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)/t8-,9-,13-/m0/s1
InChI Key:
YMXHPSHLTSZXKH-RVBZMBCESA-N
SMILES:
O=C(ON1C(=O)CCC1=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
EC Number:
609-055-0
UNII:
30M534A3CQ
Properties
Complexity:
525
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
341.105g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
341.382g/mol
Monoisotopic Mass:
341.105g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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