AG003AC5

1210344-57-2 | 1,6-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-β-L-idopyranose

AG003AC5

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CAS Number	1210344-57-2
Catalog Number	AG003AC5(AGN-PC-0WAESB)
Chemical Name	1,6-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-β-L-idopyranose
IUPAC Name	(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
InChI	InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1
InChI Key	MCIACXAZCBVDEE-CUUWFGFTSA-N
MDL Number	MFCD21609259
Molecular Formula	C22H25ClO7
Molecular Weight	436.8827
SMILES	O[C@@H]1[C@](O2)(CO)CO[C@]2(C3=CC=C(Cl)C(CC4=CC=C(OCC)C=C4)=C3)[C@H](O)[C@H]1O
UNII	6C282481IP
Synonyms	5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol, ertugliflozin, PF 04971729, PF-04971729, PF04971729, Ertugliflozin, 1210344-57-2, PF-04971729, PF04971729, UNII-6C282481IP, PF 04971729, CHEMBL1770248, 6C282481IP, 1,6-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-beta-L-idopyranose, MK-8835, Steglatro, Ertugliflozin (PF 04971729), (1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol, (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol, Ertugliflozin [USAN:INN], C22H25ClO7, AK174928, Tube108, Ertugliflozin (USAN/INN), PF 04971729-00, PF-04971729-00, SCHEMBL181047, GTPL8376, PF-04971729;Ertugliflozin, DTXSID40153120, EX-A407, MCIACXAZCBVDEE-CUUWFGFTSA-N, ABP000359, BDBM50342885, MFCD21609259, ZINC68197809, AKOS025404928, CS-0976, DB11827, RL00877, SB11082, (1S,2S,3S,4R,5S)-5-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol, 5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol, AC-29007, AS-35204, BC638832, beta-L-Idopyranose, 1,6-anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-5-C-(hydroxymethyl)-, HY-15461, FT-0772529, Y0303, D10313, W-5850, J-504029, PF-04971729/PF04971729/, (1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxy-benzyl)-phenyl]-1-hydroxymethyl-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol, (1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol, (1S,5S)-1-(Hydroxymethyl)-5-[3-(4-ethoxybenzyl)-4-chlorophenyl]-6,8-dioxabicyclo[3.2.1]octane-2beta,3alpha,4beta-triol, D0H4JC, D0Q3VE, cc-212, Ertugliflozin/PF-04971729, Ertugliflozin L-pyroglutamic acid, ACN-037560, PF-4971729, A11102, C570288, SGLT2 inhibitor (oral, type 2 diabetes), Pfizer, Sodium glucose cotransporter-2 inhibitor (oral, type 2 diabetes), Pfizer, (1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol, 5-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-1-hydroxymethyl-6,8-dioxabicyclo(3.2.1\r\n)octane-2,3,4-triol, beta-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-,

Complexity	586
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	436.129g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	436.885g/mol
Monoisotopic Mass	436.129g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	109A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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