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TcNTPDase1-IN-1

CAT: 0931-T200342-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T200342-01Size:10 mg
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CAS Number
1332833-27-8
Target
Phosphatase
Related Pathways
Metabolism
Bioactivity
TcNTPDase1-IN-1 (compound 16) serves as an inhibitor of nucleoside triphosphate diphosphohydrolase 1 (TcNTPDase1) from Trypanosoma cruzi in vitro. This compound is applicable in research related to antibacterial, antitoxic, and antitumor activities.
Smiles
O(CC1=CC=CC=C1)C2=C3C(OC(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=O)C5=CC(OCC6=CC=CC=C6)=C(OCC7=CC=CC=C7)C=C5)=CC(OCC8=CC=CC=C8)=C2
Molecular Formula
C49H44O12
Molecular Weight
824.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CAS Number1332833-27-8
PubChem CID54753652
IUPAC Name2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC49H44O12
Molecular Weight824.9
XLogP7.1
Topological Polar Surface Area163
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count61
Formal Charge0
Complexity1370
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)C3=C(C(=O)C4=C(O3)C=C(C=C4OCC5=CC=CC=C5)OCC6=CC=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OCC8=CC=CC=C8
InChI
InChI=1S/C49H44O12/c50-26-41-43(51)45(53)46(54)49(60-41)61-48-44(52)42-39(58-30-34-19-11-4-12-20-34)24-36(55-27-31-13-5-1-6-14-31)25-40(42)59-47(48)35-21-22-37(56-28-32-15-7-2-8-16-32)38(23-35)57-29-33-17-9-3-10-18-33/h1-25,41,43,45-46,49-51,53-54H,26-30H2/t41-,43-,45+,46-,49+/m1/s1
InChIKey
HHSPGEDNEJLEDO-WENQLMTDSA-N
Chemical Structure
2D Structure
2D structure of 2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CAS: 1332833-27-8
CID: 54753652
Formula: C49H44O12
MW: 824.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight824.9
XLogP37.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass824.28327683
Monoisotopic Mass824.28327683
Topological Polar Surface Area163 Ų
Heavy Atom Count61
Formal Charge0
Complexity1370
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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CatalogName
HY-168001TcNTPDase1-IN-1
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N2864-5.11,1,1,1-Kestohexaose
1120401,1,1,1-Kestohexose
410417-011,1,1-Trichloromethanesulfonic Acid 1,1'-Anhydride
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