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88090-81-7 | 1H-Purine, 6-[(4-isocyanatobutyl)thio]-
CAS No: 88090-81-7 Catalog No: AG004EK9 MDL No:
Product Description
Catalog Number:
AG004EK9
Chemical Name:
1H-Purine, 6-[(4-isocyanatobutyl)thio]-
CAS Number:
88090-81-7
Molecular Formula:
C10H11N5OS
Molecular Weight:
249.2922
IUPAC Name:
6-(4-isocyanatobutylsulfanyl)-7H-purine
InChI:
InChI=1S/C10H11N5OS/c16-7-11-3-1-2-4-17-10-8-9(13-5-12-8)14-6-15-10/h5-6H,1-4H2,(H,12,13,14,15)
InChI Key:
OIKSICUBFWVXHK-UHFFFAOYSA-N
SMILES:
O=C=NCCCCSc1[nH]cnc2c1ncn2
Properties
Complexity:
284
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.068g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.292g/mol
Monoisotopic Mass:
249.068g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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