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Chemical ID: 3964569
Chemical ID:
3964569
Name [?]:
1,3-diethyl-8-phenyl-7H-purine-2,6-dione
SMILES [?]:
CCn1c2c(c(=O)n(c1=O)CC)[nH]c(n2)c3ccccc3
InChi [?]:
InChI=1/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,12,2,11,19,18,20,17,21,16,5,14,4,6,9,13,15,3,8,7,10/E:(6,7)(8,9)/rA:21nCCNCCCONCOCCNCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;s6;s3s8;d9;s8;s11;s5;s13;s4d14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N4O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89625 |
Area: | 471.026 |
Solvation: | -1.87941 |
Coulombic: | -54.8997 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 284.313 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.0 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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