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Chemical ID: 5156202
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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