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89454-56-8 | 1H-Purine, 8-[2-methoxy-4-[(methylthio)methyl]phenyl]-
CAS No: 89454-56-8 Catalog No: AG00433J MDL No:
Product Description
Catalog Number:
AG00433J
Chemical Name:
1H-Purine, 8-[2-methoxy-4-[(methylthio)methyl]phenyl]-
CAS Number:
89454-56-8
Molecular Formula:
C14H14N4OS
Molecular Weight:
286.3522
IUPAC Name:
8-[2-methoxy-4-(methylsulfanylmethyl)phenyl]-7H-purine
InChI:
InChI=1S/C14H14N4OS/c1-19-12-5-9(7-20-2)3-4-10(12)13-17-11-6-15-8-16-14(11)18-13/h3-6,8H,7H2,1-2H3,(H,15,16,17,18)
InChI Key:
WHPUUILNZDPDLR-UHFFFAOYSA-N
SMILES:
CSCc1ccc(c(c1)OC)c1nc2c(n1)c[nH]cn2
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.089g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
286.353g/mol
Monoisotopic Mass:
286.089g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
89A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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