Chemical ID: 4246406

CC(C)CCn1cnc2c1c(=O)n(c(=O)n2C)C
Chemical ID:
4246406
Name [?]:
7-isopentyl-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
CC(C)CCn1cnc2c1c(=O)n(c(=O)n2C)C
InChi [?]:
InChI=1/C12H18N4O2/c1-8(2)5-6-16-7-13-10-9(16)11(17)15(4)12(18)14(10)3/h7-8H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,17,18,4,5,7,2,10,9,11,14,8,16,13,6,12,15/E:(1,2)/rA:18nCCCCCNCNCCCONCONCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;s6d9;s10;d11;s11;s13;d14;s9s14;s16;s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H18N4O2
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.87894
Area:429.542
Solvation:-1.85962
Coulombic:-48.33
Bond Count [?]
All:19
Single:15
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:250.297
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.36
LogP (Chemaxon):1.95

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