Chemical ID: 7285950

Cn1c2c(=O)[nH]c(=O)n(c2nc1c3ccncc3)Cc4ccccc4
Chemical ID:
7285950
Name [?]:
3-benzyl-7-methyl-8-(4-pyridyl)purine-2,6-dione
SMILES [?]:
Cn1c2c(=O)[nH]c(=O)n(c2nc1c3ccncc3)Cc4ccccc4
InChi [?]:
InChI=1/C18H15N5O2/c1-22-14-16(20-15(22)13-7-9-19-10-8-13)23(18(25)21-17(14)24)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,24,25)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,14,18,15,17,19,20,13,3,12,10,4,7,16,11,6,2,9,5,8/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCNCCONCONCNCCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;d3s9;s10;s2d11;s12;s13;d14;s15;d16;d13s17;s9;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15N5O2
All Atoms:40
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.79856
Area:511.704
Solvation:-2.99405
Coulombic:-57.7735
Bond Count [?]
All:28
Single:18
Double:10
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:333.344
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.77
LogP (Chemaxon):2.57

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