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CAS 1030825-21-8
PharmaCompass
CAS 1030825-21-8
Also known as: 1030825-21-8, (3r,4s,5s,6r)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2h-pyran-3,4,5-triol, Methyl 1-c-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucopyranoside, Methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-d-glucopyranoside, Glu004, Schembl1777596
Molecular Formula
C25H27FO6S
Molecular Weight
474.543  g/mol
InChI Key
UKGXVMIGVXOCSH-JUIXOQOVSA-N

1 2D Structure

CAS 1030825-21-8

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)-2-methoxyoxane-3,4,5-triol
2.1.2 InChI
InChI=1S/C25H27FO6S/c1-14-3-6-17(25(31-2)24(30)23(29)22(28)20(13-27)32-25)11-16(14)12-19-9-10-21(33-19)15-4-7-18(26)8-5-15/h3-11,20,22-24,27-30H,12-13H2,1-2H3/t20-,22-,23+,24-,25?/m1/s1
2.1.3 InChI Key
UKGXVMIGVXOCSH-JUIXOQOVSA-N
2.1.4 Canonical SMILES
CC1=C(C=C(C=C1)C2(C(C(C(C(O2)CO)O)O)O)OC)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)OC)CC3=CC=C(S3)C4=CC=C(C=C4)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1030825-21-8

2. (3r,4s,5s,6r)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2h-pyran-3,4,5-triol

3. Methyl 1-c-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucopyranoside

4. Methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-d-glucopyranoside

5. Glu004

6. Schembl1777596

7. Dtxsid40677371

8. Molport-044-724-685

9. Cs-m2282

10. Ks-00001ff3

11. Mfcd21496493

12. Akos025401967

13. Ac-27654

14. Ak340115

15. 1-(1-methoxyglucopyranosyl)-4-methyl-3-[5-(4-fluorophenyl)-2-thienylmethyl]-benzene

16. D-glucopyranoside, Methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-

17. D-glucopyranoside,methyl1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-

18. Methyl 1-c-(3-{[5-(4-fluoro-phenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucopyranoside

19. Methyl 1-c-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl-4-methylphenyl)-d-lucopyranoside

20. Methyl 1-c-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-d-glucopyranoside

21. (3r,4s,5s,6r)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

2.3 Create Date
2010-11-01
3 Chemical and Physical Properties
Molecular Weight 474.543 g/mol
Molecular Formula C25H27FO6S
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass474.151 g/mol
Monoisotopic Mass474.151 g/mol
Topological Polar Surface Area128 A^2
Heavy Atom Count33
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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