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122714-66-3 | 9H-Purine, 6-(octadecyldithio)-
CAS No: 122714-66-3 Catalog No: AG000J1Q MDL No:
Product Description
Catalog Number:
AG000J1Q
Chemical Name:
9H-Purine, 6-(octadecyldithio)-
CAS Number:
122714-66-3
Molecular Formula:
C23H40N4S2
Molecular Weight:
436.7205
IUPAC Name:
6-octadecylsulfanyl-7H-purine
InChI:
InChI=1S/C23H40N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-23-21-22(25-19-24-21)26-20-27-23/h19-20H,2-18H2,1H3,(H,24,25,26,27)
InChI Key:
YDOQRKPYNLNUNV-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCSSc1ncnc2c1nc[nH]2
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.297g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
404.661g/mol
Monoisotopic Mass:
404.297g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.5
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