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101071-99-2 | 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(2-phenylethyl)-
CAS No: 101071-99-2 Catalog No: AG0003N4 MDL No:
Product Description
Catalog Number:
AG0003N4
Chemical Name:
1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(2-phenylethyl)-
CAS Number:
101071-99-2
Molecular Formula:
C14H13BrN4O2
Molecular Weight:
349.1826
IUPAC Name:
8-bromo-3-methyl-7-(2-phenylethyl)purine-2,6-dione
InChI:
InChI=1S/C14H13BrN4O2/c1-18-11-10(12(20)17-14(18)21)19(13(15)16-11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,17,20,21)
InChI Key:
LPIKUTPXASWEHJ-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)n(c2c1n(CCc1ccccc1)c(n2)Br)C
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.022g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
349.188g/mol
Monoisotopic Mass:
348.022g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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