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Dasantafil

CAT: 0127-BUP20647Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20647Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
247131-79-9
Synonyms
SCH446132 , SCH-446132 , SCH 446132
Purity
=98%
Smiles
O=C(O)C1(COC2=CC=C3C(=C2)CN(C(=N)N)CC3)CCN(C=4C=CN=CC4)CC1.O=S(=O)(O)C

Chemical Information

Jtv-803
CAS Number247131-79-9
PubChem CID11432124
IUPAC Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;methanesulfonic acid
Molecular FormulaC23H31N5O6S
Molecular Weight505.6
Topological Polar Surface Area179
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity708
SMILES
CS(=O)(=O)O.C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N
InChI
InChI=1S/C22H27N5O3.CH4O3S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18;1-5(2,3)4/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29);1H3,(H,2,3,4)
InChIKey
NOBZETMXGVAWIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jtv-803
CAS: 247131-79-9
CID: 11432124
Formula: C23H31N5O6S
MW: 505.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass505.19950490
Monoisotopic Mass505.19950490
Topological Polar Surface Area179 Ų
Heavy Atom Count35
Formal Charge0
Complexity708
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
GTR19197806Dasantafil

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