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Caffeine-trimethyl-13C3

CAS No.:
78072-66-9
Catalog Number:
AG008NQH
Molecular Formula:
C8H10N4O2
Molecular Weight:
197.1686
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Product Description
Catalog Number:
AG008NQH
Chemical Name:
Caffeine-trimethyl-13C3
CAS Number:
78072-66-9
Molecular Formula:
C8H10N4O2
Molecular Weight:
197.1686
MDL Number:
MFCD01075576
IUPAC Name:
1,3,7-tri((113C)methyl)purine-2,6-dione
InChI:
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1+1,2+1,3+1
InChI Key:
RYYVLZVUVIJVGH-VMIGTVKRSA-N
SMILES:
[13CH3]n1cnc2c1c(=O)n([13CH3])c(=O)n2[13CH3]
Properties
Complexity:
293  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.09g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
3  
Molecular Weight:
197.171g/mol
Monoisotopic Mass:
197.09g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1  
Properties