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117490-40-1 | 1H-Purine-2,6-dione, 3,7-dihydro-3,7-di(methyl-d3)-
CAS No: 117490-40-1 Catalog No: AG000EDE MDL No:
Product Description
Catalog Number:
AG000EDE
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-3,7-di(methyl-d3)-
CAS Number:
117490-40-1
Molecular Formula:
C7H2D6N4O2
Molecular Weight:
186.2010
IUPAC Name:
3,7-bis(trideuteriomethyl)purine-2,6-dione
InChI:
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/i1D3,2D3
InChI Key:
YAPQBXQYLJRXSA-WFGJKAKNSA-N
SMILES:
O=c1[nH]c(=O)n(c2c1n(cn2)C([2H])([2H])[2H])C([2H])([2H])[2H]
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:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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