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Chemical ID: 7456688
Chemical ID:
7456688
Name [?]:
7-[(2-chlorophenyl)methyl]-6-hydroxy-3-methyl-8-(3-methyl-1-piperidyl)-purin-2-one
SMILES [?]:
CC1CCCN(C1)c2nc3c(n2Cc4ccccc4Cl)c(nc(=O)n3C)O
InChi [?]:
InChI=1/C19H22ClN5O2/c1-12-6-5-9-24(10-12)18-21-16-15(17(26)22-19(27)23(16)2)25(18)11-13-7-3-4-8-14(13)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,22,26,27)
InChi Info:
AuxInfo=1/1/N:1,26,16,17,4,3,15,18,5,7,13,2,14,19,11,10,21,8,23,20,9,22,25,6,12,27,24/rA:27cCCCCCNCCNCCNCCCCCCCClCNCONCO/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s9;d10;s8s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s11;d21;s22;d23;s10s23;s25;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22ClN5O2 |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.2439 |
Area: | 532.714 |
Solvation: | -2.07395 |
Coulombic: | -64.1674 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.54 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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