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Chemical ID: 4765779
Chemical ID:
4765779
Name [?]:
1-[(4-ethylphenyl)methyl]-3-(o-tolyl)-7H-purine-2,6-dione
SMILES [?]:
CCc1ccc(cc1)Cn2c(=O)c3c(nc[nH]3)n(c2=O)c4ccccc4C
InChi [?]:
InChI=1/C21H20N4O2/c1-3-15-8-10-16(11-9-15)12-24-20(26)18-19(23-13-22-18)25(21(24)27)17-7-5-4-6-14(17)2/h4-11,13H,3,12H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,27,2,24,23,25,22,4,8,5,7,9,16,26,3,6,21,13,14,11,19,17,15,10,18,12,20/E:(8,9)(10,11)/rA:27nCCCCCCCCCNCOCCNCNNCOCCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N4O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4757 |
Area: | 557.076 |
Solvation: | -2.45122 |
Coulombic: | -54.5747 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 360.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.6 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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