Name: 2',3',5'-tri-O-acetyl-2-chloro-N-[(R)-1-(2-benzothiazolyl)thio-2-propyl]adenosine
SMILES:
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H](C)CSc4nc5ccccc5s4)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=OMolecular Processing
Molecular formula
C26H27ClN6O7S2
Molecular weight
635.12
Exact mass
634.1071
XLogP
4.01
TPSA
156.65
H-bond donors
1
H-bond acceptors
14
Rotatable bonds
10
Heavy atoms
42
Rings
5
Aromatic rings
4
Saturated rings
1
Aliphatic rings
1
Stereo centers
5
Undefined stereo
0
Formal charge
0
Heteroatoms
16
Covalent units
1
Fraction Csp3
0.423
Molar refractivity
155.41
Supplementary Information
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