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GB1107

CAT: 0926-DED33661-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-DED33661-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1978336-61-6
Smiles
C1=CC (=C (C=C1SC2C (C (C (C (O2) CO) O) N3C=C (N=N3) C4=CC (=C (C (=C4) F) F) F) O) Cl) Cl
Molecular Formula
C20H16Cl2F3N3O4S
Molecular Weight
522.3 g/mol
Controlled
No

Chemical Information

(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CAS Number1978336-61-6
PubChem CID122443390
IUPAC Name(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
Molecular FormulaC20H16Cl2F3N3O4S
Molecular Weight522.3
XLogP3.6
Topological Polar Surface Area126
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity656
SMILES
C1=CC(=C(C=C1S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)N3C=C(N=N3)C4=CC(=C(C(=C4)F)F)F)O)Cl)Cl
InChI
InChI=1S/C20H16Cl2F3N3O4S/c21-10-2-1-9(5-11(10)22)33-20-19(31)17(18(30)15(7-29)32-20)28-6-14(26-27-28)8-3-12(23)16(25)13(24)4-8/h1-6,15,17-20,29-31H,7H2/t15-,17+,18+,19-,20-/m1/s1
InChIKey
CSGJIUAIYDKFPC-DABHTEOTSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CAS: 1978336-61-6
CID: 122443390
Formula: C20H16Cl2F3N3O4S
MW: 522.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.3
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass521.0190670
Monoisotopic Mass521.0190670
Topological Polar Surface Area126 Ų
Heavy Atom Count33
Formal Charge0
Complexity656
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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