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8066-49-7 | 1,5-dimethyl-2-phenyl-pyrazol-3-one; 1,3,7-trimethylpurine-2,6-dione; citrate
CAS No: 8066-49-7 Catalog No: AG005JZO MDL No:
Product Description
Catalog Number:
AG005JZO
Chemical Name:
1,5-dimethyl-2-phenyl-pyrazol-3-one; 1,3,7-trimethylpurine-2,6-dione; citrate
CAS Number:
8066-49-7
Molecular Formula:
C25H30N6O10
Molecular Weight:
574.5399
IUPAC Name:
1,5-dimethyl-2-phenylpyrazol-3-one;2-hydroxypropane-1,2,3-tricarboxylic acid;1,3,7-trimethylpurine-2,6-dione
InChI:
InChI=1S/C11H12N2O.C8H10N4O2.C6H8O7/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8H,1-2H3;4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChI Key:
XCRAFTGAMMSJLO-UHFFFAOYSA-N
SMILES:
O=c1cc(n(n1c1ccccc1)C)C.Cn1cnc2c1c(=O)n(C)c(=O)n2C.OC(=O)CC(C(=O)O)(CC(=O)O)O
Properties
Complexity:
787
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
574.202g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
574.547g/mol
Monoisotopic Mass:
574.202g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
214A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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