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Chemical ID: 6705344
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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