Chemical ID: 3964569

CCn1c2c(c(=O)n(c1=O)CC)[nH]c(n2)c3ccccc3
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue