ChemDB: Chemical Search
Download
Chemical ID: 4764999
Chemical ID:
4764999
Name [?]:
N-[3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)phenyl]acetamide
SMILES [?]:
CC(=O)Nc1cccc(c1)n2c3c(c(=O)n(c2=O)Cc4ccccc4)[nH]cn3
InChi [?]:
InChI=1/C20H17N5O3/c1-13(26)23-15-8-5-9-16(10-15)25-18-17(21-12-22-18)19(27)24(20(25)28)11-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,21,22)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,7,21,25,6,8,10,19,27,2,20,5,9,13,12,14,17,26,28,4,16,11,3,15,18/E:(3,4)(6,7)/rA:28nCCONCCCCCCNCCCONCOCCCCCCCNCN/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s14;s11s16;d17;s16;s19;s20;d21;s22;d23;d20s24;s13;s26;s12d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N5O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3914 |
Area: | 569.251 |
Solvation: | -3.83986 |
Coulombic: | -72.1368 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.73 |
LogP (Chemaxon): | 2.68 |
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 |
---|