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Patamostat mesylate

CAT: 0127-BUP07446-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07446-01Size:5 mg
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CAS Number
114568-32-0
Synonyms
E 3123 mesylate, E-3123 mesylate, E3123 mesylate
Purity
=98%
Smiles
O=C(OC1=CC=C(SCCN2C(=O)CCC2=O)C=C1)C3=CC=C(C=C3)NC(=N)N.O=S(=O)(O)C

Chemical Information

Patamostat mesilate
CAS Number114568-32-0
PubChem CID6918009
IUPAC Name[4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate;methanesulfonic acid
Molecular FormulaC21H24N4O7S2
Molecular Weight508.6
Topological Polar Surface Area216
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity713
SMILES
CS(=O)(=O)O.C1CC(=O)N(C1=O)CCSC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)N=C(N)N
InChI
InChI=1S/C20H20N4O4S.CH4O3S/c21-20(22)23-14-3-1-13(2-4-14)19(27)28-15-5-7-16(8-6-15)29-12-11-24-17(25)9-10-18(24)26;1-5(2,3)4/h1-8H,9-12H2,(H4,21,22,23);1H3,(H,2,3,4)
InChIKey
HTSFLDCSCNSKJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Patamostat mesilate
CAS: 114568-32-0
CID: 6918009
Formula: C21H24N4O7S2
MW: 508.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight508.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass508.10864146
Monoisotopic Mass508.10864146
Topological Polar Surface Area216 Ų
Heavy Atom Count34
Formal Charge0
Complexity713
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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