Chemical ID: 6749067

Cc1ccc(cc1)Cn2c3c(=O)[nH]c(=O)n(c3[nH+]c2SCC(=O)c4ccccc4)C
Chemical ID:
6749067
Name [?]:
3-methyl-8-phenacylsulfanyl-7-(p-tolylmethyl)-9H-purine-2,6-dione
SMILES [?]:
Cc1ccc(cc1)Cn2c3c(=O)[nH]c(=O)n(c3[nH+]c2SCC(=O)c4ccccc4)C
InChi [?]:
InChI=1/C22H20N4O3S/c1-14-8-10-15(11-9-14)12-26-18-19(25(2)21(29)24-20(18)28)23-22(26)30-13-17(27)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,24,28,29)/p+1
InChi Info:
AuxInfo=1/1/N:1,30,27,26,28,25,29,3,7,4,6,8,21,2,5,24,22,10,17,11,14,19,18,13,16,9,23,12,15,20/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCCCCCCCCNCCONCONCN+CSCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s11;s13;d14;s14;d10s16;s17;s9d18;s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21N4O3S+
All Atoms:51
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:-22.1811
Area:629.958
Solvation:-37.9301
Coulombic:-43.2618
Bond Count [?]
All:33
Single:22
Double:11
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:421.493
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.8
LogP (Chemaxon):4.72

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue