AG00C9D2

3376-83-8 | [3aS,4S,6aR,(+)]-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid 5-oxide

AG00C9D2

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CAS Number	3376-83-8
Catalog Number	AG00C9D2(AGN-PC-0R9B94)
Chemical Name	[3aS,4S,6aR,(+)]-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid 5-oxide
IUPAC Name	5-[(3aS,4S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
InChI	InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1
InChI Key	KCSKCIQYNAOBNQ-YBSFLMRUSA-N
MDL Number	MFCD23102408
Molecular Formula	C10H16N2O4S
Molecular Weight	260.3100
SMILES	O=C(O)CCCC[C@@H]([C@](N1)([H])[C@@]2([H])NC1=O)S(C2)=O
Synonyms	biotin sulfoxide, D-biotin-d-sulfoxide, biotin sulfoxide, biotin S-oxide, 3376-83-8, D-Biotin-d-sulfoxide, 10406-89-0, UNII-HGG20TDA94, UNII-71ET0LK93W, 5-[(3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid, Biotin L-sulfoxide, Biotin, L-S-oxide, (-)-Biotin sulfoxide, HGG20TDA94, 71ET0LK93W, Biotin L-sulfoxide [MI], Biotin sulfoxide, (-)-, Biotin, 5-oxide, (-)-, 5-((3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid, AK123584, 1H-thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 5-oxide, (3aS,4S,5S,6aR)-, (+)-Biotin 5-oxide, 1H-thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 5-oxide, (3aS-(3aalpha,4beta,5alpha,6aalpha))-, SCHEMBL29598, AC1L369U, CHEBI:62193, 1H-Thieno[3,4-d]imidazole-4-pentanoicacid, hexahydro-2-oxo-, 5-oxide, (3aS,4S,5S,6aR)-, 5-((3aS,4S,5S,6aR)-5-Oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid, KCSKCIQYNAOBNQ-YBSFLMRUSA-N, AKOS016011979, DS-7044, 1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 5-oxide, (3aS,4S,5R,6aR)-, AX8247762, FT-0698277, C20386, (1beta,5beta)-3,7-Dioxo-3-thia(IV)-6,8-diazabicyclo[3.3.0]octane-2alpha-pentanoic acid, [3aS,4S,6aR,(+)]-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid 5-oxide, 5-[(3aS,4S,6aR)-5-Oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4 -yl]pentanoic acid, 5-[(3aS,4S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid, Biotinsulfoxide, AN factor, C10H16N2O4S, CID83833, C10-H16-N2-O4-S, (3aS,4S,5R,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid 5-oxide, [3aS-(3aalpha,4beta,5beta,6aalpha)]-hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid 5-oxide, 954-97-2,

Complexity	360
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	260.083g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	260.308g/mol
Monoisotopic Mass	260.083g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	115A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	-1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number