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101134-10-5 | Benzoic acid, 4-[(2-amino-6-chloro-9H-purin-9-yl)methyl]-, methyl ester
CAS No: 101134-10-5 Catalog No: AG0003TO MDL No:
Product Description
Catalog Number:
AG0003TO
Chemical Name:
Benzoic acid, 4-[(2-amino-6-chloro-9H-purin-9-yl)methyl]-, methyl ester
CAS Number:
101134-10-5
Molecular Formula:
C14H12ClN5O2
Molecular Weight:
317.7304
IUPAC Name:
methyl 4-[(2-amino-6-chloropurin-9-yl)methyl]benzoate
InChI:
InChI=1S/C14H12ClN5O2/c1-22-13(21)9-4-2-8(3-5-9)6-20-7-17-10-11(15)18-14(16)19-12(10)20/h2-5,7H,6H2,1H3,(H2,16,18,19)
InChI Key:
SPWAKHGMNTWMIR-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)Cn1cnc2c1nc(N)nc2Cl
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.068g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.733g/mol
Monoisotopic Mass:
317.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
95.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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