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333415-38-6 | 7-(4-TERT-BUTYLBENZYL)-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
CAS No: 333415-38-6 Catalog No: AG00CNHK MDL No:MFCD02648040
Product Description
Catalog Number:
AG00CNHK
Chemical Name:
7-(4-TERT-BUTYLBENZYL)-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
CAS Number:
333415-38-6
Molecular Formula:
C18H22N4O2
Molecular Weight:
326.3929
MDL Number:
MFCD02648040
IUPAC Name:
7-[(4-tert-butylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
InChI:
InChI=1S/C18H22N4O2/c1-18(2,3)13-8-6-12(7-9-13)10-22-11-19-15-14(22)16(23)21(5)17(24)20(15)4/h6-9,11H,10H2,1-5H3
InChI Key:
ZFZAIHKQJBMYLO-UHFFFAOYSA-N
SMILES:
Cn1c(=O)n(C)c2c(c1=O)n(cn2)Cc1ccc(cc1)C(C)(C)C
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.174g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
326.4g/mol
Monoisotopic Mass:
326.174g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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