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Chemical ID: 5253713
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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