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129107-78-4 | Benzenesulfonic acid, 3-(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-
CAS No: 129107-78-4 Catalog No: AG000YUM MDL No:
Product Description
Catalog Number:
AG000YUM
Chemical Name:
Benzenesulfonic acid, 3-(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-
CAS Number:
129107-78-4
Molecular Formula:
C13H12N4O5S
Molecular Weight:
336.3232
IUPAC Name:
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
InChI:
InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-4-3-5-8(6-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
InChI Key:
MIVGQTOECBUWKZ-UHFFFAOYSA-N
SMILES:
Cn1c2[nH]c(nc2c(=O)n(c1=O)C)c1cccc(c1)S(=O)(=O)O
Properties
Complexity:
618
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:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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