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155272-08-5 | 1H-Purine-2,6-dione, 8-[2-[4-(4-azidobutoxy)phenyl]ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS No: 155272-08-5 Catalog No: AG001NSB MDL No:
Product Description
Catalog Number:
AG001NSB
Chemical Name:
1H-Purine-2,6-dione, 8-[2-[4-(4-azidobutoxy)phenyl]ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)- (9CI)
CAS Number:
155272-08-5
Molecular Formula:
C22H27N7O3
Molecular Weight:
437.4949
IUPAC Name:
8-[2-[4-(4-azidobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
InChI:
InChI=1S/C22H27N7O3/c1-4-28-20-19(21(30)29(5-2)22(28)31)27(3)18(25-20)13-10-16-8-11-17(12-9-16)32-15-7-6-14-24-26-23/h8-13H,4-7,14-15H2,1-3H3
InChI Key:
QCXDXVHIKIHFNU-UHFFFAOYSA-N
SMILES:
[N-]=[N+]=NCCCCOc1ccc(cc1)/C=C/c1nc2c(n1C)c(=O)n(c(=O)n2CC)CC
Properties
Complexity:
731
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
437.218g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
437.504g/mol
Monoisotopic Mass:
437.218g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
82A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.2
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