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86257-05-8 | 1-(5,6-DIHYDROXYHEXYL)-7-METHYL-3-PROPYL-PURINE-2,6-DIONE
CAS No: 86257-05-8 Catalog No: AG004JR5 MDL No:
Product Description
Catalog Number:
AG004JR5
Chemical Name:
1-(5,6-DIHYDROXYHEXYL)-7-METHYL-3-PROPYL-PURINE-2,6-DIONE
CAS Number:
86257-05-8
Molecular Formula:
C15H24N4O4
Molecular Weight:
324.3755
IUPAC Name:
1-(5,6-dihydroxyhexyl)-7-methyl-3-propylpurine-2,6-dione
InChI:
InChI=1S/C15H24N4O4/c1-3-7-18-13-12(17(2)10-16-13)14(22)19(15(18)23)8-5-4-6-11(21)9-20/h10-11,20-21H,3-9H2,1-2H3
InChI Key:
KIKUMDXGNKMERN-UHFFFAOYSA-N
SMILES:
CCCn1c2ncn(c2c(=O)n(c1=O)CCCCC(CO)O)C
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.18g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
324.381g/mol
Monoisotopic Mass:
324.18g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
98.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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