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Chemical ID: 5253714
Chemical ID:
5253714
Name [?]:
1,3-dibutyl-7H-purine-2,6-dione
SMILES [?]:
CCCCn1c2c(c(=O)n(c1=O)CCCC)[nH]cn2
InChi [?]:
InChI=1/C13H20N4O2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,2,15,3,14,4,13,18,7,6,8,11,17,19,5,10,9,12/rA:19nCCCCNCCCONCOCCCCNCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;s8;s5s10;d11;s10;s13;s14;s15;s7;s17;s6d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N4O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8608 |
Area: | 468.65 |
Solvation: | -1.85544 |
Coulombic: | -53.5493 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 264.324 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.9 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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