ChemDB: Chemical Search
Download
Chemical ID: 6745151
Chemical ID:
6745151
Name [?]:
1,7-dibenzyl-8-ethylsulfanyl-3-methyl-9H-purine-2,6-dione
SMILES [?]:
CCSc1[nH+]c2c(n1Cc3ccccc3)c(=O)n(c(=O)n2C)Cc4ccccc4
InChi [?]:
InChI=1/C22H22N4O2S/c1-3-29-21-23-19-18(25(21)14-16-10-6-4-7-11-16)20(27)26(22(28)24(19)2)15-17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,22,2,13,27,12,14,26,28,11,15,25,29,9,23,10,24,7,6,16,4,19,5,21,8,18,17,20,3/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCSCN+CCNCCCCCCCCONCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;s10;d11;s12;d13;d10s14;s7;d16;s16;s18;d19;s6s19;s21;s18;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N4O2S+ |
All Atoms: | 52 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.5597 |
Area: | 602.403 |
Solvation: | -33.6197 |
Coulombic: | -37.7541 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 407.51 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.51 |
LogP (Chemaxon): | 5.76 |
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 |
---|