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Chemical ID: 5290607
Chemical ID:
5290607
Name [?]:
8-(3,5-dimethyl-1-piperidyl)-7-(2-ethoxyethyl)-3-methyl-purine-2,6-dione
SMILES [?]:
CCOCCn1c2c(=O)[nH]c(=O)n(c2nc1N3CC(CC(C3)C)C)C
InChi [?]:
InChI=1/C17H27N5O3/c1-5-25-7-6-22-13-14(20(4)17(24)19-15(13)23)18-16(22)21-9-11(2)8-12(3)10-21/h11-12H,5-10H2,1-4H3,(H,19,23,24)
InChi Info:
AuxInfo=1/1/N:1,23,24,25,2,5,4,20,22,18,21,19,7,14,8,16,11,15,10,13,17,6,9,12,3/E:(2,3)(9,10)(11,12)/rA:25cCCOCCNCCONCONCNCNCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s11;d7s13;s14;s6d15;s16;s17;s18;s19;s20;s17s21;s21;s19;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27N5O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5482 |
Area: | 559.98 |
Solvation: | -3.4513 |
Coulombic: | -67.6885 |
Bond Count [?]
All: | 27 |
Single: | 23 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.76 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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