Chemical ID: 6705344

Cn1c2c(c(=O)n(c1=O)C)n(c[nH+]2)Cc3cccc(c3)C(F)(F)F
Chemical ID:
6705344
Name [?]:
1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]-9H-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(c[nH+]2)Cc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C15H13F3N4O2/c1-20-12-11(13(23)21(2)14(20)24)22(8-19-12)7-9-4-3-5-10(6-9)15(16,17)18/h3-6,8H,7H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,17,16,18,20,14,12,15,19,4,3,5,8,21,22,23,24,13,2,7,11,6,9/E:(16,17,18)/rA:24nCNCCCONCOCNCN+CCCCCCCCFFF/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s11;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H14F3N4O2+
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-25.9876
Area:478.913
Solvation:-37.9605
Coulombic:-49.6966
Bond Count [?]
All:26
Single:19
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:339.293
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.59
LogP (Chemaxon):3.07

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