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1254-16-6 | Benzenesulfonic acid, 2,3,6,7-tetrahydro-8-(methylthio)-2,6-dioxo-7-(phenylmethyl)-1H-purin-1-yl ester
CAS No: 1254-16-6 Catalog No: AG000NML MDL No:
Product Description
Catalog Number:
AG000NML
Chemical Name:
Benzenesulfonic acid, 2,3,6,7-tetrahydro-8-(methylthio)-2,6-dioxo-7-(phenylmethyl)-1H-purin-1-yl ester
CAS Number:
1254-16-6
Molecular Formula:
C19H16N4O5S2
Molecular Weight:
444.4841
IUPAC Name:
(7-benzyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate
InChI:
InChI=1S/C19H16N4O5S2/c1-29-19-21-16-15(22(19)12-13-8-4-2-5-9-13)17(24)23(18(25)20-16)28-30(26,27)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,25)
InChI Key:
RXEJYOIBTCWBMK-UHFFFAOYSA-N
SMILES:
CSc1nc2c(n1Cc1ccccc1)c(=O)n(c(=O)[nH]2)OS(=O)(=O)c1ccccc1
NSC Number:
88197
Properties
Complexity:
747
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
444.056g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
444.48g/mol
Monoisotopic Mass:
444.056g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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