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Chemical ID: 4596983
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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