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86257-13-8 | 7-(5,6-DIHYDROXYHEXYL)-3-METHYL-1-PROPYL-PURINE-2,6-DIONE
CAS No: 86257-13-8 Catalog No: AG004S1Y MDL No:
Product Description
Catalog Number:
AG004S1Y
Chemical Name:
7-(5,6-DIHYDROXYHEXYL)-3-METHYL-1-PROPYL-PURINE-2,6-DIONE
CAS Number:
86257-13-8
Molecular Formula:
C15H24N4O4
Molecular Weight:
324.3755
IUPAC Name:
7-(5,6-dihydroxyhexyl)-3-methyl-1-propylpurine-2,6-dione
InChI:
InChI=1S/C15H24N4O4/c1-3-7-19-14(22)12-13(17(2)15(19)23)16-10-18(12)8-5-4-6-11(21)9-20/h10-11,20-21H,3-9H2,1-2H3
InChI Key:
MBLRKFLVKJEGBO-UHFFFAOYSA-N
SMILES:
CCCn1c(=O)n(C)c2c(c1=O)n(CCCCC(CO)O)cn2
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:
0.1
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