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SNS-314 Mesylate

CAT: 0127-BUP05650-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05650-01Size:2 mg
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CAS Number
1146618-41-8
Synonyms
SNS-314
Purity
=98%
Smiles
CS(O)(=O)=O.Clc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1

Chemical Information

SNS-314 Mesylate
CAS Number1146618-41-8
PubChem CID24995523
IUPAC Name1-(3-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea;methanesulfonic acid
Molecular FormulaC19H19ClN6O4S3
Molecular Weight527.0
Topological Polar Surface Area211
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity625
SMILES
CS(=O)(=O)O.C1=CC(=CC(=C1)Cl)NC(=O)NC2=NC=C(S2)CCNC3=NC=NC4=C3SC=C4
InChI
InChI=1S/C18H15ClN6OS2.CH4O3S/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16;1-5(2,3)4/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26);1H3,(H,2,3,4)
InChIKey
FYCODPVDEFFWSR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SNS-314 Mesylate
CAS: 1146618-41-8
CID: 24995523
Formula: C19H19ClN6O4S3
MW: 527.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass526.0318443
Monoisotopic Mass526.0318443
Topological Polar Surface Area211 Ų
Heavy Atom Count33
Formal Charge0
Complexity625
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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Alternative Products

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A4121-200SNS-314 Mesylate
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A10851-50SNS-314 mesylate 50mg

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