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17135-90-9 | CAFFEINE MONOHYDRIODIDE
CAS No: 17135-90-9 Catalog No: AG0077PY MDL No:
Product Description
Catalog Number:
AG0077PY
Chemical Name:
CAFFEINE MONOHYDRIODIDE
CAS Number:
17135-90-9
Molecular Formula:
C8H11IN4O2
Molecular Weight:
322.1030
IUPAC Name:
1,3,7-trimethylpurine-2,6-dione;hydroiodide
InChI:
InChI=1S/C8H10N4O2.HI/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H
InChI Key:
KBOPLBWQIZNEFF-UHFFFAOYSA-N
SMILES:
Cn1cnc2c1c(=O)n(C)c(=O)n2C.I
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.993g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
322.106g/mol
Monoisotopic Mass:
321.993g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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