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Chemical ID: 5737723
Chemical ID:
5737723
Name [?]:
6-hydroxy-3-methyl-8-(4-methyl-1-piperidyl)-7-(m-tolylmethyl)purin-2-one
SMILES [?]:
Cc1cccc(c1)Cn2c3c(nc2N4CCC(CC4)C)n(c(=O)nc3O)C
InChi [?]:
InChI=1/C20H25N5O2/c1-13-7-9-24(10-8-13)19-21-17-16(18(26)22-20(27)23(17)3)25(19)12-15-6-4-5-14(2)11-15/h4-6,11,13H,7-10,12H2,1-3H3,(H,22,26,27)
InChi Info:
AuxInfo=1/1/N:20,1,27,4,3,5,16,18,15,19,7,8,17,2,6,10,11,25,13,22,12,24,21,14,9,26,23/E:(7,8)(9,10)/rA:27nCCCCCCCCNCCNCNCCCCCCNCONCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;s9d12;s13;s14;s15;s16;s17;s14s18;s17;s11;s21;d22;s22;s10d24;s25;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N5O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6329 |
Area: | 558.832 |
Solvation: | -2.33792 |
Coulombic: | -63.7614 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 367.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.57 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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