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102288-42-6 | 1H-Purine-2,6-dione, 7-[2-(benzoyloxy)-3-[bis(2-methylpropyl)amino]propyl]-3,7-dihydro-1,3-dimethyl-
CAS No: 102288-42-6 Catalog No: AG000748 MDL No:
Product Description
Catalog Number:
AG000748
Chemical Name:
1H-Purine-2,6-dione, 7-[2-(benzoyloxy)-3-[bis(2-methylpropyl)amino]propyl]-3,7-dihydro-1,3-dimethyl-
CAS Number:
102288-42-6
Molecular Formula:
C25H35N5O4
Molecular Weight:
469.5765
IUPAC Name:
benzoic acid;7-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
InChI:
InChI=1S/C18H31N5O3.C7H6O2/c1-12(2)7-22(8-13(3)4)9-14(24)10-23-11-19-16-15(23)17(25)21(6)18(26)20(16)5;8-7(9)6-4-2-1-3-5-6/h11-14,24H,7-10H2,1-6H3;1-5H,(H,8,9)
InChI Key:
JYOAIJFZNFWDBC-UHFFFAOYSA-N
SMILES:
CC(CN(CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1ccccc1)CC(C)C)C
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
487.279g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
487.601g/mol
Monoisotopic Mass:
487.279g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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