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Chemical ID: 4765683
Chemical ID:
4765683
Name [?]:
1-[(4-methoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-7H-purine-2,6-dione
SMILES [?]:
COc1ccc(cc1)Cn2c(=O)c3c(nc[nH]3)n(c2=O)c4ccccc4C(F)(F)F
InChi [?]:
InChI=1/C20H15F3N4O3/c1-30-13-8-6-12(7-9-13)10-26-18(28)16-17(25-11-24-16)27(19(26)29)15-5-3-2-4-14(15)20(21,22)23/h2-9,11H,10H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,5,7,4,8,9,16,6,3,26,21,13,14,11,19,27,28,29,30,17,15,10,18,12,20,2/E:(6,7)(8,9)(21,22,23)/rA:30nCOCCCCCCCNCOCCNCNNCOCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;d13;s14;d15;s13s16;s14;s10s18;d19;s18;s21;d22;s23;d24;d21s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15F3N4O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55189 |
Area: | 556.923 |
Solvation: | -4.37118 |
Coulombic: | -78.9499 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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