ChemDB: Chemical Search
Download
Chemical ID: 4765210
Chemical ID:
4765210
Name [?]:
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione
SMILES [?]:
c1ccc(c(c1)Cn2c(=O)c3c(nc[nH]3)n(c2=O)c4ccccc4F)F
InChi [?]:
InChI=1/C18H12F2N4O2/c19-12-6-2-1-5-11(12)9-23-17(25)15-16(22-10-21-15)24(18(23)26)14-8-4-3-7-13(14)20/h1-8,10H,9H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,22,21,6,3,23,20,7,14,5,4,24,19,11,12,9,17,26,25,15,13,8,16,10,18/rA:26nCCCCCCCNCOCCNCNNCOCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;d11;s12;d13;s11s14;s12;s8s16;d17;s16;s19;d20;s21;d22;d19s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12F2N4O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.08335 |
Area: | 497.594 |
Solvation: | -4.35649 |
Coulombic: | -60.5406 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 354.31 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.63 |
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 |
---|