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Chemical ID: 4583424
Chemical ID:
4583424
Name [?]:
8-(3,5-dimethylpyrazol-1-yl)-1,3,7-trimethyl-purine-2,6-dione
SMILES [?]:
Cc1cc(n(n1)c2nc3c(n2C)c(=O)n(c(=O)n3C)C)C
InChi [?]:
InChI=1/C13H16N6O2/c1-7-6-8(2)19(15-7)12-14-10-9(16(12)3)11(20)18(5)13(21)17(10)4/h6H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,21,12,19,20,3,2,4,10,9,13,7,16,8,6,11,18,15,5,14,17/rA:21nCCCCNNCNCCNCCONCONCCC/rB:s1;s2;d3;s4;d2s5;s5;d7;s8;d9;s7s10;s11;s10;d13;s13;s15;d16;s9s16;s18;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N6O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.8702 |
Area: | 453.627 |
Solvation: | -2.47046 |
Coulombic: | -52.88 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 288.305 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.52 |
LogP (Chemaxon): | 1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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