Chemical ID: 5253713

CCCCCCn1c2c(c(=O)[nH]c1=O)[nH]cn2
Chemical ID:
5253713
Name [?]:
3-hexyl-7H-purine-2,6-dione
SMILES [?]:
CCCCCCn1c2c(c(=O)[nH]c1=O)[nH]cn2
InChi [?]:
InChI=1/C11H16N4O2/c1-2-3-4-5-6-15-9-8(12-7-13-9)10(16)14-11(15)17/h7H,2-6H2,1H3,(H,12,13)(H,14,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,6,16,9,8,10,13,15,17,12,7,11,14/rA:17nCCCCCCNCCCONCONCN/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;s10;s7s12;d13;s9;s15;s8d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H16N4O2
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.66653
Area:429.078
Solvation:-2.06043
Coulombic:-56.4838
Bond Count [?]
All:18
Single:14
Double:4
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:236.27
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.55
LogP (Chemaxon):1.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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