AG00C9VZ

41994-02-9 | 1H-Thieno[3,4-d]iMidazole-4-pentanaMide, hexahydro-N-[2-(4-hydroxyphenyl)ethyl]-2-oxo-, (3aS,4S,6aR)-

AG00C9VZ

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CAS Number	41994-02-9
Catalog Number	AG00C9VZ(AGN-PC-0WH4A6)
Chemical Name	1H-Thieno[3,4-d]iMidazole-4-pentanaMide, hexahydro-N-[2-(4-hydroxyphenyl)ethyl]-2-oxo-, (3aS,4S,6aR)-
IUPAC Name	5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]pentanamide
InChI	InChI=1S/C18H25N3O3S/c22-13-7-5-12(6-8-13)9-10-19-16(23)4-2-1-3-15-17-14(11-25-15)20-18(24)21-17/h5-8,14-15,17,22H,1-4,9-11H2,(H,19,23)(H2,20,21,24)/t14-,15-,17-/m0/s1
InChI Key	VZWXNOBHWODXCW-ZOBUZTSGSA-N
MDL Number	MFCD27953026
Molecular Formula	C18H25N3O3S
Molecular Weight	363.4744
SMILES	O=C(NCCC3=CC=C(O)C=C3)CCCC[C@@H]1SC[C@]([C@@]([H])1N2)([H])NC2=O
Synonyms	Biotinyl tyramide, 41994-02-9, 1H-Thieno[3,4-d]iMidazole-4-pentanaMide, hexahydro-N-[2-(4-hydroxyphenyl)ethyl]-2-oxo-, (3aS,4S,6aR)-, Biotin-Phenol, biotinyl tyramine, Probes2_000007, SCHEMBL4315244, Biotinyl tyramide, >=97% (HPLC), MFCD27953026, STL544773, ZINC96031979, AKOS026745735, (3aS,4S,6aR)-Hexahydro-N-[2-(4-hydroxyphenyl)ethyl]-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide, Biotin-Phenol/ BP/ N-(4-Hydroxyphenethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide, N-(4-Hydroxyphenethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide, N-[2-(4-hydroxyphenyl)ethyl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide, 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]pentanamide, BP,

Complexity	469
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	363.162g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	363.476g/mol
Monoisotopic Mass	363.162g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	116A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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