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Chemical ID: 7329973
Chemical ID:
7329973
Name [?]:
7-[2-(4-ethylphenyl)-2-oxo-ethyl]-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
CCc1ccc(cc1)C(=O)Cn2cnc3c2c(=O)n(c(=O)n3C)C
InChi [?]:
InChI=1/C17H18N4O3/c1-4-11-5-7-12(8-6-11)13(22)9-21-10-18-15-14(21)16(23)20(3)17(24)19(15)2/h5-8,10H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,24,2,4,8,5,7,11,13,3,6,9,16,15,17,20,14,22,19,12,10,18,21/E:(5,6)(7,8)/rA:24nCCCCCCCCCOCNCNCCCONCONCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;s12d15;s16;d17;s17;s19;d20;s15s20;s22;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N4O3 |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.49722 |
Area: | 522.058 |
Solvation: | -3.55424 |
Coulombic: | -56.1069 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 326.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.73 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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