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96885-23-3 | 1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 7,8-bis(4-methylphenyl)-1,3-dimethyl-
CAS No: 96885-23-3 Catalog No: AG005SIX MDL No:
Product Description
Catalog Number:
AG005SIX
Chemical Name:
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 7,8-bis(4-methylphenyl)-1,3-dimethyl-
CAS Number:
96885-23-3
Molecular Formula:
C23H21N5O2
Molecular Weight:
399.4451
IUPAC Name:
2,4-dimethyl-6,7-bis(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
InChI:
InChI=1S/C23H21N5O2/c1-14-5-9-16(10-6-14)18-13-27-19-20(25(3)23(30)26(4)21(19)29)24-22(27)28(18)17-11-7-15(2)8-12-17/h5-13H,1-4H3
InChI Key:
AGGOHDPKTBLZPA-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)n1c(cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccc(cc1)C
Properties
Complexity:
685
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.17g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
399.454g/mol
Monoisotopic Mass:
399.17g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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