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114208-83-2 | Butanoic acid, (9H-purin-6-ylthio)methyl ester
CAS No: 114208-83-2 Catalog No: AG000ATI MDL No:
Product Description
Catalog Number:
AG000ATI
Chemical Name:
Butanoic acid, (9H-purin-6-ylthio)methyl ester
CAS Number:
114208-83-2
Molecular Formula:
C10H12N4O2S
Molecular Weight:
252.2929
IUPAC Name:
7H-purin-6-ylsulfanylmethyl butanoate
InChI:
InChI=1S/C10H12N4O2S/c1-2-3-7(15)16-6-17-10-8-9(12-4-11-8)13-5-14-10/h4-5H,2-3,6H2,1H3,(H,11,12,13,14)
InChI Key:
QEDDLDVOLQFFLS-UHFFFAOYSA-N
SMILES:
CCCC(=O)OCSc1ncnc2c1nc[nH]2
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.068g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.292g/mol
Monoisotopic Mass:
252.068g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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