ChemDB: Chemical Search
Download
Chemical ID: 4955436
Chemical ID:
4955436
Name [?]:
8-[(4-aminophenyl)methyl]-1,3,7-trimethyl-purine-2,6-dione
SMILES [?]:
Cn1c(nc2c1c(=O)n(c(=O)n2C)C)Cc3ccc(cc3)N
InChi [?]:
InChI=1/C15H17N5O2/c1-18-11(8-9-4-6-10(16)7-5-9)17-13-12(18)14(21)20(3)15(22)19(13)2/h4-7H,8,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,14,17,21,18,20,15,16,19,3,6,5,7,10,22,4,2,12,9,8,11/E:(4,5)(6,7)/rA:22nCNCNCCCONCONCCCCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;d7;s7;s9;d10;s5s10;s12;s9;s3;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N5O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.35979 |
Area: | 477.142 |
Solvation: | -2.56877 |
Coulombic: | -64.4376 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 299.328 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.45 |
LogP (Chemaxon): | 1.76 |
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 |
---|