AG0005U7

1018899-04-1 | β-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-

AG0005U7

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CAS Number	1018899-04-1
Catalog Number	AG0005U7(AGN-PC-0WAJQS)
Chemical Name	β-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-
IUPAC Name	(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
InChI	InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
InChI Key	QKDRXGFQVGOQKS-CRSSMBPESA-N
MDL Number	MFCD22493506
Molecular Formula	C21H25ClO5S
Molecular Weight	424.9382
SMILES	O[C@H]1[C@H](C2=CC=C(Cl)C(CC3=CC=C(OCC)C=C3)=C2)O[C@H](SC)[C@@H](O)[C@@H]1O
UNII	6B4ZBS263Y
Synonyms	(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol, LX-4211, LX4211, sotagliflozin, Sotagliflozin, 1018899-04-1, LX-4211, LX4211, UNII-6B4ZBS263Y, Sotagliflozin (LX4211), 6B4ZBS263Y, MFCD22493506, LP-802034, (2s,3r,4r,5s,6r)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(methylthio)tetrahydro-2h-pyran-3,4,5-triol, b-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-;b-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-, beta-l-Xylopyranoside, methyl 5-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-1-thio-, (5S)-, Sotagliflozin [USAN:INN], AK170751, beta-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-, LX 4211, sotagliflozin-lx4211, Tube103, LP 802034, Sotagliflozin (USAN/INN), C21H25ClO5S, Sotagliflozin (LX-4211), GTPL8312, SCHEMBL1038287, CHEMBL3039507, DTXSID20144314, (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol, EX-A1167, 3792AH, s8103, ZINC95641922, AKOS025290846, ACN-037454, CM11080, CS-1069, DB12713, SB10646, 4CA-0766, AC-29890, AS-35202, BC600522, HY-15516, SC-94335, AB0165653, FT-0773701, D10669, W-5944, LX-4211|||LP-802034|||(2S,3R,4R,5S,6R)-2-[4-Chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol, D0U7IL, A12680,

Complexity	476
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	424.111g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	424.936g/mol
Monoisotopic Mass	424.111g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	104A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.2

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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