Chemical ID: 4765368

Cc1ccc(cc1n2c3c(c(=O)n(c2=O)Cc4ccccc4)[nH]cn3)C(=O)O
Chemical ID:
4765368
Name [?]:
3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1n2c3c(c(=O)n(c2=O)Cc4ccccc4)[nH]cn3)C(=O)O
InChi [?]:
InChI=1/C20H16N4O4/c1-12-7-8-14(19(26)27)9-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,3,4,6,16,24,2,17,5,7,10,9,11,26,14,23,25,13,8,12,27,28,15/E:(3,4)(5,6)(26,27)/rA:28nCCCCCCCNCCCONCOCCCCCCCNCNCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;s8s13;d14;s13;s16;s17;d18;s19;d20;d17s21;s10;s23;s9d24;s5;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16N4O4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.698
Area:560.556
Solvation:-3.31594
Coulombic:-80.9306
Bond Count [?]
All:31
Single:20
Double:11
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:376.366
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.32
LogP (Chemaxon):3.33

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