Chemical ID: 5156202

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCCO
Chemical ID:
5156202
Name [?]:
7-(4-hydroxybutyl)-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCCO
InChi [?]:
InChI=1/C11H16N4O3/c1-13-9-8(10(17)14(2)11(13)18)15(7-12-9)5-3-4-6-16/h7,16H,3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,15,16,14,17,12,4,3,5,8,13,2,7,11,18,6,9/rA:18nCNCCCONCOCNCNCCCCO/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H16N4O3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:7.55295
Area:434.052
Solvation:-3.29836
Coulombic:-63.7354
Bond Count [?]
All:19
Single:15
Double:4
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:252.27
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:-0.49
LogP (Chemaxon):0.47

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