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TD-139

CAT: 0024-sc-507553Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-507553Size:5 mg
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CAS Number
1450824-22-2

Chemical Information

Olitigaltin

Olitigaltin has been investigated for the treatment of Idiopathic Pulmonary Fibrosis.

CAS Number1450824-22-2
PubChem CID73774610
IUPAC Name(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
Molecular FormulaC28H30F2N6O8S
Molecular Weight648.6
XLogP0.2
Topological Polar Surface Area227
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Heavy Atom Count45
Formal Charge0
Complexity903
SMILES
C1=CC(=CC(=C1)F)C2=CN(N=N2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)F)O)CO)O
InChI
InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKey
YGIDGBAHDZEYMT-MQFIMZJJSA-N
Chemical Structure
2D Structure
2D structure of Olitigaltin
CAS: 1450824-22-2
CID: 73774610
Formula: C28H30F2N6O8S
MW: 648.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight648.6
XLogP30.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Exact Mass648.18138943
Monoisotopic Mass648.18138943
Topological Polar Surface Area227 Ų
Heavy Atom Count45
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
bs-6977C-01TD-139
BT173009-01TD 139
C07200-10mM/1mLOlitigaltin (TD-139)
TRC-T013717-25MGTD 139-d6
B7948-100TD-198946
FSD93656-01TD-165
YSB54910-01TD-0212
T13104TD-106
GTR19242009-01TD-2749
GTR19240173TD-1

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