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Theophylline-d6

CAS No.:
117490-39-8
Catalog Number:
AG008T2E
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG008T2E
Chemical Name:
Theophylline-d6
CAS Number:
117490-39-8
MDL Number:
MFCD12022334
IUPAC Name:
1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
InChI:
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/i1D3,2D3
InChI Key:
ZFXYFBGIUFBOJW-WFGJKAKNSA-N
Properties
Complexity:
267  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.102g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
6  
Molecular Weight:
186.204g/mol
Monoisotopic Mass:
186.102g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
Properties