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115050-23-2 | 1H-Purine-2,6-dione, 8-[(2-aminoethyl)thio]-3,7-dihydro-3,7-dimethyl-
CAS No: 115050-23-2 Catalog No: AG000FS2 MDL No:
Product Description
Catalog Number:
AG000FS2
Chemical Name:
1H-Purine-2,6-dione, 8-[(2-aminoethyl)thio]-3,7-dihydro-3,7-dimethyl-
CAS Number:
115050-23-2
Molecular Formula:
C9H13N5O2S
Molecular Weight:
255.2968
IUPAC Name:
8-(2-aminoethylsulfanyl)-3,7-dimethylpurine-2,6-dione
InChI:
InChI=1S/C9H13N5O2S/c1-13-5-6(11-9(13)17-4-3-10)14(2)8(16)12-7(5)15/h3-4,10H2,1-2H3,(H,12,15,16)
InChI Key:
ZSNGFDPZLVDCNL-UHFFFAOYSA-N
SMILES:
NCCSc1nc2c(n1C)c(=O)[nH]c(=O)n2C
Properties
Complexity:
339
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.079g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
255.296g/mol
Monoisotopic Mass:
255.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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