CCCCN1C2=C(C(=O)N(C1=O)CCCC)NC(=N2)Br
Name: 8-bromo-1,3-dibutyl-7H-purine-2,6-dione
SMILES: CCCCN1C2=C(C(=O)N(C1=O)CCCC)NC(=N2)Br

Molecular Processing

Molecular formula
C13H19BrN4O2
Molecular weight
343.22
Exact mass
342.0691
XLogP
2.25
TPSA
72.68
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
6
Heavy atoms
20
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.615
Molar refractivity
82.13

Supplementary Information

InChIKey: BOZFJXDDBMXHQB-UHFFFAOYSA-N
Synonyme
SCHEMBL7022635BOZFJXDDBMXHQB-UHFFFAOYSA-N8-bromo-1,3-di-n-butyl-xanthine1,3-Di-n-butyl-8-bromo Xanthine
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