ChemDB: Chemical Search
Download
Chemical ID: 6494180
Chemical ID:
6494180
Name [?]:
6-phenyl-5,6,7,9-tetrahydro-1H-purine-2,8-dione
SMILES [?]:
c1ccc(cc1)C2C3C(=NC(=O)N2)NC(=O)N3
InChi [?]:
InChI=1/C11H10N4O2/c16-10-12-7(6-4-2-1-3-5-6)8-9(14-10)15-11(17)13-8/h1-5,7-8H,(H3,12,13,14,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,7,8,9,11,15,13,17,10,14,12,16/E:(2,3)(4,5)/rA:17cCCCCCCCCCNCONNCON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s7s11;s9;s14;d15;s8s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N4O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.15752 |
Area: | 388.547 |
Solvation: | -2.55615 |
Coulombic: | -64.3432 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 230.223 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | -0.33 |
LogP (Chemaxon): | 0.46 |
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 |
---|