CCOP(=O)(CCCCN1C=NC2=C1C(=O)N(C(=O)N2C)CC3=CC=CC=C3)OCC
Name: 1-benzyl-7-(4-diethoxyphosphorylbutyl)-3-methylpurine-2,6-dione
SMILES: CCOP(=O)(CCCCN1C=NC2=C1C(=O)N(C(=O)N2C)CC3=CC=CC=C3)OCC

Molecular Processing

Molecular formula
C21H29N4O5P
Molecular weight
448.46
Exact mass
448.1876
XLogP
2.99
TPSA
97.35
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
11
Heavy atoms
31
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.476
Molar refractivity
119.74

Supplementary Information

InChIKey: BRRNTNHEQOXPIW-UHFFFAOYSA-N
Synonyme
SCHEMBL7454317BRRNTNHEQOXPIW-UHFFFAOYSA-Ndiethyl [4-(1-benzyl-3-methylxanthin-7-yl)-butyl]phosphonateDiethyl [4-(1-benzyl-3-methylxanthin-7-yl)butyl]phosphonate
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