AG005NUU

72040-64-3 | 6-(5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoic acid

AG005NUU

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CAS Number	72040-64-3
Catalog Number	AG005NUU(AGN-PC-0TZRVK)
Chemical Name	6-(5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoic acid
IUPAC Name	6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
InChI	InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1
InChI Key	CMUGHZFPFWNUQT-HUBLWGQQSA-N
MDL Number	MFCD00144853
Molecular Formula	C16H27N3O4S
Molecular Weight	357.4683
SMILES	O=C(O)CCCCCNC(CCCC[C@@H]1SC[C@]([C@]1([H])N2)([H])NC2=O)=O
Synonyms	72040-64-3, Biotin-X, (+)-Biotin-epsilon-aminocaproic acid, N-(+)-Biotinyl-6-aminohexanoic acid, 6-biotinamidohexanoic acid, E-AMINO BIOTINYL CAPROIC ACID, (+)-Biotin-LC, 6-(5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoic acid, 6-((Biotinoyl)amino)hexanoic acid, MFCD00144853, N-(+)-Biotinyl-6-aminocaproic acid, 6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-PENTANOYLAMINO]-HEXANOIC ACID, 6-(5-((3AS,4S,6aR)-2-Oxohexahydro-1H-thieno-[3,4-d]imidazol-4-yl)pentanamido)hexanoic acid, BH7, Biotin aminocaproic acid, AK114763, AC1L9K8G, 6-(Biotinylamino)caproic acid, SCHEMBL383254, N-(5-Carboxypentyl)biotinamide, TPC-I010, N-Biotinyl-6-aminohexanoic Acid, CTK8G1228, DTXSID00332237, CMUGHZFPFWNUQT-HUBLWGQQSA-N, BCP24999, ZINC5185702, AKOS016010225, CB-1079, DB03139, DS-3894, AJ-53519, AX8043051, B2433, FT-0663150, 040B643, W-203623, N-(+)-Biotinyl-6-aminohexanoic acid, >=97.0% (HPLC), 6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid, 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid, 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanoic acid, biotin caproic acid, CID446905, -BIOTIN-EPSILON-AMINOCAPROICACID, N-( )-Biotinyl-6-aminohexanoic acid, 98% - 100MG 100mg, 6-(5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoicacid,

Complexity	461
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	357.172g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	357.469g/mol
Monoisotopic Mass	357.172g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	133A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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