Chemical ID: 5253714

CCCCn1c2c(c(=O)n(c1=O)CCCC)[nH]cn2
Chemical ID:
5253714
Name [?]:
1,3-dibutyl-7H-purine-2,6-dione
SMILES [?]:
CCCCn1c2c(c(=O)n(c1=O)CCCC)[nH]cn2
InChi [?]:
InChI=1/C13H20N4O2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,2,15,3,14,4,13,18,7,6,8,11,17,19,5,10,9,12/rA:19nCCCCNCCCONCOCCCCNCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;s8;s5s10;d11;s10;s13;s14;s15;s7;s17;s6d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H20N4O2
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:9.8608
Area:468.65
Solvation:-1.85544
Coulombic:-53.5493
Bond Count [?]
All:20
Single:16
Double:4
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:264.324
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.9
LogP (Chemaxon):2.58

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