ChemDB: Chemical Search
Download
Chemical ID: 4871711
Chemical ID:
4871711
Name [?]:
8-(4-hydroxy-3-methoxy-phenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)c3ccc(c(c3)OC)O
InChi [?]:
InChI=1/C14H14N4O4/c1-17-12-10(13(20)18(2)14(17)21)15-11(16-12)7-4-5-8(19)9(6-7)22-3/h4-6,19H,1-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,10,21,15,16,19,14,17,18,4,12,3,5,8,11,13,2,7,22,6,9,20/rA:22nCNCCCONCOCNCNCCCCCCOCO/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N4O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.43012 |
Area: | 481.123 |
Solvation: | -4.59796 |
Coulombic: | -75.5799 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 302.286 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.66 |
LogP (Chemaxon): | 1.92 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|