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2846-81-3 | 9H-Purine, 9-(2-chloroethyl)-6-(methylthio)-
CAS No: 2846-81-3 Catalog No: AG002VCV MDL No:MFCD25961900
Product Description
Catalog Number:
AG002VCV
Chemical Name:
9H-Purine, 9-(2-chloroethyl)-6-(methylthio)-
CAS Number:
2846-81-3
Molecular Formula:
C8H9ClN4S
Molecular Weight:
228.7019
MDL Number:
MFCD25961900
IUPAC Name:
9-(2-chloroethyl)-6-methylsulfanylpurine
InChI:
InChI=1S/C8H9ClN4S/c1-14-8-6-7(10-4-11-8)13(3-2-9)5-12-6/h4-5H,2-3H2,1H3
InChI Key:
FAOCJACWXNUMFZ-UHFFFAOYSA-N
SMILES:
ClCCn1cnc2c1ncnc2SC
NSC Number:
56458
Properties
Complexity:
194
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.024g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.698g/mol
Monoisotopic Mass:
228.024g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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