ChemDB: Chemical Search
Download
Chemical ID: 4360148
Chemical ID:
4360148
Name [?]:
8-benzo[1,3]dioxol-5-yloxy-1,3,7-trimethyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(nc1Oc3ccc4c(c3)OCO4)n(c(=O)n(c2=O)C)C
InChi [?]:
InChI=1/C15H14N4O5/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)24-8-4-5-9-10(6-8)23-7-22-9/h4-6H,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,23,9,10,13,15,8,11,12,3,4,21,6,18,5,2,17,20,22,19,16,14,7/rA:24nCNCCNCOCCCCCCOCONCONCOCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11s15;s4;s17;d18;s18;s3s20;d21;s20;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N4O5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.54669 |
Area: | 491.892 |
Solvation: | -3.75062 |
Coulombic: | -73.4652 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 330.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.24 |
LogP (Chemaxon): | 2.43 |
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 |
---|