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Also known as: Canagliflozin impurity 10, Schembl14939240, 1672658-93-3, Ex-a2758, Cs-0164827, (3r,4s,5s,6r)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,3,4,5-tetraol? (canagliflozin impurity)
Molecular Formula
C24H25FO6S
Molecular Weight
460.5  g/mol
InChI Key
MKOMVMKJXCXABB-KKEQRHKBSA-N

CAS 1672658-93-3
1 2D Structure

CAS 1672658-93-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
2.1.2 InChI
InChI=1S/C24H25FO6S/c1-13-2-5-16(24(30)23(29)22(28)21(27)19(12-26)31-24)10-15(13)11-18-8-9-20(32-18)14-3-6-17(25)7-4-14/h2-10,19,21-23,26-30H,11-12H2,1H3/t19-,21-,22+,23-,24?/m1/s1
2.1.3 InChI Key
MKOMVMKJXCXABB-KKEQRHKBSA-N
2.1.4 Canonical SMILES
CC1=C(C=C(C=C1)C2(C(C(C(C(O2)CO)O)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
2.1.5 Isomeric SMILES
CC1=C(C=C(C=C1)C2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Canagliflozin Impurity 10

2. Schembl14939240

3. 1672658-93-3

4. Ex-a2758

5. Cs-0164827

6. (3r,4s,5s,6r)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,3,4,5-tetraol? (canagliflozin Impurity)

2.3 Create Date
2015-02-13
3 Chemical and Physical Properties
Molecular Weight 460.5 g/mol
Molecular Formula C24H25FO6S
XLogP32.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass460.13558785 g/mol
Monoisotopic Mass460.13558785 g/mol
Topological Polar Surface Area139 Ų
Heavy Atom Count32
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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