Chemical ID: 4593121

Cn1c2c(c(=O)[nH]c1=O)n(c(n2)SCc3ccccc3)CC=C
Chemical ID:
4593121
Name [?]:
7-allyl-8-benzylsulfanyl-3-methyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)SCc3ccccc3)CC=C
InChi [?]:
InChI=1/C16H16N4O2S/c1-3-9-20-12-13(19(2)15(22)18-14(12)21)17-16(20)23-10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,18,21,22)
InChi Info:
AuxInfo=1/1/N:23,1,22,18,17,19,16,20,21,14,15,4,3,5,8,11,12,7,2,10,6,9,13/E:(5,6)(7,8)/rA:23nCNCCCONCONCNSCCCCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s4;s10;s3d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s10;s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16N4O2S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.882
Area:526.138
Solvation:-2.27141
Coulombic:-56.0032
Bond Count [?]
All:25
Single:17
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:328.39
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.17
LogP (Chemaxon):4.14

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