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Chemical ID: 7446486
Chemical ID:
7446486
Name [?]:
8-(3,5-dimethyl-1-piperidyl)-7-(2-ethoxyethyl)-6-hydroxy-3-methyl-purin-2-one
SMILES [?]:
CCOCCn1c2c(nc1N3CC(CC(C3)C)C)n(c(=O)nc2O)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:1,17,18,25,2,5,4,14,16,12,15,13,7,8,23,10,20,9,22,19,11,6,24,21,3/E:(2,3)(9,10)(11,12)/rA:25cCCOCCNCCNCNCCCCCCCNCONCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;s13;s14;s11s15;s15;s13;s8;s19;d20;s20;s7d22;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27N5O3 |
All Atoms: | 52 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.6853 |
Area: | 560.422 |
Solvation: | -3.32521 |
Coulombic: | -70.6394 |
Bond Count [?]
All: | 27 |
Single: | 23 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.74 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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