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15858-11-4 | 1H-Purine-2,6-dione, 9-(2-chloroethyl)-3,9-dihydro-1,3-dimethyl-
CAS No: 15858-11-4 Catalog No: AG001QBD MDL No:
Product Description
Catalog Number:
AG001QBD
Chemical Name:
1H-Purine-2,6-dione, 9-(2-chloroethyl)-3,9-dihydro-1,3-dimethyl-
CAS Number:
15858-11-4
Molecular Formula:
C9H11ClN4O2
Molecular Weight:
242.6622
IUPAC Name:
9-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
InChI:
InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)11-5-14(7)4-3-10/h5H,3-4H2,1-2H3
InChI Key:
YKWSPOYRWIQOOD-UHFFFAOYSA-N
SMILES:
ClCCn1cnc2c1n(C)c(=O)n(c2=O)C
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.057g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.663g/mol
Monoisotopic Mass:
242.057g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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