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GCC-4401C methanesulfonate

CAT: 0013-GTR19208289-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208289-01Size:25 mg
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Description
GCC-4401C methanesulfonate
CAS Number
1261138-12-8
Field of Research
Cell Biology
Smiles
CS (O) (=O) =O.Clc1ccc (s1) C (=O) NC[C@H]1CN (C (=O) O1) c1ccc (cc1) N1CCNC=N1
Molecular Formula
C19H22ClN5O6S2
Molecular Weight
515.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Gcc-4401c
CAS Number1261138-12-8
PubChem CID49839478
IUPAC Name5-chloro-N-[[(5S)-3-[4-(5,6-dihydro-2H-1,2,4-triazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;methanesulfonic acid
Molecular FormulaC19H22ClN5O6S2
Molecular Weight516.0
Topological Polar Surface Area177
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity709
SMILES
CS(=O)(=O)O.C1CN(NC=N1)C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl
InChI
InChI=1S/C18H18ClN5O3S.CH4O3S/c19-16-6-5-15(28-16)17(25)21-9-14-10-23(18(26)27-14)12-1-3-13(4-2-12)24-8-7-20-11-22-24;1-5(2,3)4/h1-6,11,14H,7-10H2,(H,20,22)(H,21,25);1H3,(H,2,3,4)/t14-;/m0./s1
InChIKey
YSNDMQDQQLSJMR-UQKRIMTDSA-N
Chemical Structure
2D Structure
2D structure of Gcc-4401c
CAS: 1261138-12-8
CID: 49839478
Formula: C19H22ClN5O6S2
MW: 516.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass515.0700035
Monoisotopic Mass515.0700035
Topological Polar Surface Area177 Ų
Heavy Atom Count33
Formal Charge0
Complexity709
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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