이름: diethyl [4-(7-benzyl-3-methylxanthin-1-yl)butyl]-phosphonate
SMILES:
CCOP(=O)(CCCCn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O)OCCMolecular 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
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