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114864-92-5 | 1H-Purine-2,6-dione, 3,7-dihydro-8-[(2-hydroxyethyl)thio]-1,3,7-trimethyl-
CAS No: 114864-92-5 Catalog No: AG000FD8 MDL No:
Product Description
Catalog Number:
AG000FD8
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-8-[(2-hydroxyethyl)thio]-1,3,7-trimethyl-
CAS Number:
114864-92-5
Molecular Formula:
C10H14N4O3S
Molecular Weight:
270.3082
IUPAC Name:
8-(2-hydroxyethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
InChI:
InChI=1S/C10H14N4O3S/c1-12-6-7(11-9(12)18-5-4-15)13(2)10(17)14(3)8(6)16/h15H,4-5H2,1-3H3
InChI Key:
REVYYWXIURTZMT-UHFFFAOYSA-N
SMILES:
OCCSc1nc2c(n1C)c(=O)n(c(=O)n2C)C
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.079g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
270.307g/mol
Monoisotopic Mass:
270.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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