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86257-14-9 | 1H-Purine-2,6-dione,1-butyl-7-(5,6-dihydroxyhexyl)-3,7-dihydro-3-methyl-
CAS No: 86257-14-9 Catalog No: AG004S1X MDL No:
Product Description
Catalog Number:
AG004S1X
Chemical Name:
1H-Purine-2,6-dione,1-butyl-7-(5,6-dihydroxyhexyl)-3,7-dihydro-3-methyl-
CAS Number:
86257-14-9
Molecular Formula:
C16H26N4O4
Molecular Weight:
338.4020
IUPAC Name:
1-butyl-7-(5,6-dihydroxyhexyl)-3-methylpurine-2,6-dione
InChI:
InChI=1S/C16H26N4O4/c1-3-4-9-20-15(23)13-14(18(2)16(20)24)17-11-19(13)8-6-5-7-12(22)10-21/h11-12,21-22H,3-10H2,1-2H3
InChI Key:
NFGVXOQLSPGOEO-UHFFFAOYSA-N
SMILES:
CCCCn1c(=O)n(C)c2c(c1=O)n(CCCCC(CO)O)cn2
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.195g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
338.408g/mol
Monoisotopic Mass:
338.195g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
98.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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