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Chemical ID: 4764989
Chemical ID:
4764989
Name [?]:
1-benzyl-3-(4-methylsulfanylphenyl)-7H-purine-2,6-dione
SMILES [?]:
CSc1ccc(cc1)n2c3c(c(=O)n(c2=O)Cc4ccccc4)[nH]cn3
InChi [?]:
InChI=1/C19H16N4O2S/c1-26-15-9-7-14(8-10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,23,5,7,4,8,17,25,18,6,3,11,10,12,15,24,26,14,9,13,16,2/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCSCCCCCCNCCCONCOCCCCCCCNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;s9s14;d15;s14;s17;s18;d19;s20;d21;d18s22;s11;s24;s10d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0384 |
Area: | 549.058 |
Solvation: | -2.68808 |
Coulombic: | -54.7961 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.22 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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