Chemical ID: 6672494

CCCCN1C(=O)C2C(NC(=N2)O)N(C1=O)CC
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

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Descriptor Annotations

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