Chemical ID: 4596983

Cn1c2c(c(=O)[nH]c1=O)n(c(n2)Br)CCCSc3nc4ccccc4o3
Chemical ID:
4596983
Name [?]:
7-(3-benzooxazol-2-ylsulfanylpropyl)-8-bromo-3-methyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)Br)CCCSc3nc4ccccc4o3
InChi [?]:
InChI=1/C16H14BrN5O3S/c1-21-12-11(13(23)20-15(21)24)22(14(17)19-12)7-4-8-26-16-18-9-5-2-3-6-10(9)25-16/h2-3,5-6H,4,7-8H2,1H3,(H,20,23,24)
InChi Info:
AuxInfo=1/1/N:1,22,23,15,21,24,14,16,20,25,4,3,5,11,8,18,13,19,12,7,2,10,6,9,26,17/rA:26nCNCCCONCONCNBrCCCSCNCCCCCCO/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s4;s10;s3d11;s11;s10;s14;s15;s16;s17;d18;s19;s20;d21;s22;d23;d20s24;s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H14BrN5O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.7928
Area:585.679
Solvation:-2.84915
Coulombic:-68.5957
Bond Count [?]
All:29
Single:21
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:436.284
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.21
LogP (Chemaxon):4.62

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