Chemical ID: 4583424

Cc1cc(n(n1)c2nc3c(n2C)c(=O)n(c(=O)n3C)C)C
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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