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Chemical ID: 6672494
Chemical ID:
6672494
Name [?]:
1-butyl-3-ethyl-8-hydroxy-5,9-dihydro-4H-purine-2,6-dione
SMILES [?]:
CCCCN1C(=O)C2C(NC(=N2)O)N(C1=O)CC
InChi [?]:
InChI=1/C11H18N4O3/c1-3-5-6-15-9(16)7-8(13-10(17)12-7)14(4-2)11(15)18/h7-8H,3-6H2,1-2H3,(H2,12,13,17)
InChi Info:
AuxInfo=1/1/N:1,18,2,17,3,4,8,9,6,11,15,12,10,14,5,7,13,16/rA:18cCCCCNCOCCNCNONCOCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8d11;s11;s9;s5s14;d15;s14;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H18N4O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.95238 |
Area: | 438.056 |
Solvation: | -2.99902 |
Coulombic: | -70.1691 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 254.286 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.39 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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