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149981-20-4 | Benzenesulfonic acid, 4-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purin-8-yl)-
CAS No: 149981-20-4 Catalog No: AG001M6O MDL No:
Product Description
Catalog Number:
AG001M6O
Chemical Name:
Benzenesulfonic acid, 4-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purin-8-yl)-
CAS Number:
149981-20-4
Molecular Formula:
C13H12N4O5S
Molecular Weight:
336.3232
IUPAC Name:
4-(3,7-dimethyl-2,6-dioxopurin-8-yl)benzenesulfonic acid
InChI:
InChI=1S/C13H12N4O5S/c1-16-9-11(17(2)13(19)15-12(9)18)14-10(16)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,15,18,19)(H,20,21,22)
InChI Key:
UQHWMQWFLPDPAW-UHFFFAOYSA-N
SMILES:
Cn1c(nc2c1c(=O)[nH]c(=O)n2C)c1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
610
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.053g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
336.322g/mol
Monoisotopic Mass:
336.053g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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