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116763-37-2 | 1H-Purine-2,6-dione, 7-(1,3-dithian-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-
CAS No: 116763-37-2 Catalog No: AG000D7J MDL No:
Product Description
Catalog Number:
AG000D7J
Chemical Name:
1H-Purine-2,6-dione, 7-(1,3-dithian-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-
CAS Number:
116763-37-2
Molecular Formula:
C12H16N4O2S2
Molecular Weight:
312.4110
IUPAC Name:
7-(1,3-dithian-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
InChI:
InChI=1S/C12H16N4O2S2/c1-14-10-9(11(17)15(2)12(14)18)16(7-13-10)6-8-19-4-3-5-20-8/h7-8H,3-6H2,1-2H3
InChI Key:
QWURTKQODPNCHF-UHFFFAOYSA-N
SMILES:
Cn1c(=O)n(C)c2c(c1=O)n(cn2)CC1SCCCS1
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.071g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
312.406g/mol
Monoisotopic Mass:
312.071g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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