Selvigaltin
(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
Molecular Identity
Selvigaltin
(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID: 122443488
2D Structure
Properties
C19H16BrF3N4O4S
Molecular Formula
533.30
Molecular Weight
g/mol
532.0028
Exact Mass
Da
1.9
XLogP
Drug-like (Lipinski: < 5)
139
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
11
H-Bond Acceptors
625
Complexity
SMILES
Canonical SMILES
SMILES: C1=C(C=C(C(=C1F)F)F)C2=CN(N=N2)C3C(C(OC(C3O)SC4=CC(=CN=C4)Br)CO)OIsomeric SMILES
SMILES: C1=C(C=C(C(=C1F)F)F)C2=CN(N=N2)[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)SC4=CC(=CN=C4)Br)CO)OSynonyms(20)
Selvigaltin1978336-95-694EN2E6BLWGB-1211RefChem:1098447GB1211Selvigaltin [INN]CHEMBL5182222(2R,3R,4S,5R,6R)-2-((5-Bromopyridin-3-yl)thio)-6-(hydroxymethyl)-4-(4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl)tetrahydro-2H-pyran-3,5-diol(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diolSelvigaltinaSelvigaltine5-Bromopyridin-3-yl 3-deoxy-1-thio-3-(4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl)-alpha-D-galactopyranoside5-bromopyridin-3-yl 3-deoxy-1-thio-3-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-alpha-D-galactopyranosideSelvigaltin (USAN/INN)
Data from PubChem (NCBI)
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