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TD-1

CAT: 0013-GTR19240173Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19240173Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Hemoglobin modulator TD-1 (TD-1) is a novel allosteric effector of hemoglobin that increases hemoglobin oxygen affinity and reduces SS erythrocyte sickling.
CAS Number
1621694-21-0
Purity
>98%
Smiles
O1CC (C2NC (=NN=2) SSC2NC (=NN=2) C2COC3C (=CC=CC=3) O2) OC2C1=CC=CC=2
Molecular Formula
C20H16N6O4S2
Molecular Weight
468.508840560913
Notes
For research use only.

Chemical Information

Di(5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4H-1,2,4-triazol-3-yl)disulfide
CAS Number1621694-21-0
PubChem CID75202384
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
Molecular FormulaC20H16N6O4S2
Molecular Weight468.5
XLogP3.4
Topological Polar Surface Area171
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity589
SMILES
C1C(OC2=CC=CC=C2O1)C3=NC(=NN3)SSC4=NNC(=N4)C5COC6=CC=CC=C6O5
InChI
InChI=1S/C20H16N6O4S2/c1-3-7-13-11(5-1)27-9-15(29-13)17-21-19(25-23-17)31-32-20-22-18(24-26-20)16-10-28-12-6-2-4-8-14(12)30-16/h1-8,15-16H,9-10H2,(H,21,23,25)(H,22,24,26)
InChIKey
WHUAPJYUBOADBU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Di(5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4H-1,2,4-triazol-3-yl)disulfide
CAS: 1621694-21-0
CID: 75202384
Formula: C20H16N6O4S2
MW: 468.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.5
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass468.06744536
Monoisotopic Mass468.06744536
Topological Polar Surface Area171 Ų
Heavy Atom Count32
Formal Charge0
Complexity589
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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