AG003TOQ

187022-49-7 | Phenyl 3,4,6-tri-O-acetyl-2-deoxy-1-thio-2-(2,2,2-trichloroethoxyformamido)-beta-D-glucopyranoside

AG003TOQ

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CAS Number	187022-49-7
Catalog Number	AG003TOQ(AGN-PC-0QG2TL)
Chemical Name	Phenyl 3,4,6-tri-O-acetyl-2-deoxy-1-thio-2-(2,2,2-trichloroethoxyformamido)-beta-D-glucopyranoside
IUPAC Name	[(2S,3S,4R,5S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
InChI	InChI=1S/C21H24Cl3NO9S/c1-11(26)30-9-15-17(32-12(2)27)18(33-13(3)28)16(25-20(29)31-10-21(22,23)24)19(34-15)35-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3,(H,25,29)/t15-,16-,17+,18+,19-/m0/s1
InChI Key	AZDNCEYOFMNMSH-QTMHVTGLSA-N
MDL Number	MFCD15072189
Molecular Formula	C21H24Cl3NO9S
Molecular Weight	572.8406
SMILES	CC(OC[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](NC(OCC(Cl)(Cl)Cl)=O)[C@H](SC2=CC=CC=C2)O1)=O
Synonyms	Phenyl 3,4,6-Tri-O-acetyl-2-deoxy-1-thio-2-(2,2,2-trichloroethoxyformamido)-beta-D-glucopyranoside, 187022-49-7, CTK8B3848, DTXSID60659836, (2R,3S,4R,5R,6S)-2-(Acetoxymethyl)-6-(phenylthio)-5-(((2,2,2-trichloroethoxy)carbonyl)amino)tetrahydro-2H-pyran-3,4-diyl diacetate, ANW-43300, MFCD15072189, RTR-035999, TR-035999, P1866, J-012025, Phenyl 3,4,6-tri-O-acetyl-2-deoxy-1-thio-2-{[(2,2,2-trichloroethoxy)carbonyl]amino}-alpha-L-gulopyranoside, AZDNCEYOFMNMSH-QTMHVTGLSA-N,

Complexity	761
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	571.024g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	572.831g/mol
Monoisotopic Mass	571.024g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	152A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.7

GHS Hazard and Precautionary Statements

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

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