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Chemical ID: 6748603
Chemical ID:
6748603
Name [?]:
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(p-tolylmethyl)-9H-purine-2,6-dione
SMILES [?]:
Cc1ccc(cc1)Cn2c3c(=O)[nH]c(=O)n(c3[nH+]c2n4c(cc(n4)C)C)C
InChi [?]:
InChI=1/C19H20N6O2/c1-11-5-7-14(8-6-11)10-24-15-16(23(4)19(27)21-17(15)26)20-18(24)25-13(3)9-12(2)22-25/h5-9H,10H2,1-4H3,(H,21,26,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,25,26,27,3,7,4,6,22,8,2,23,21,5,10,17,11,19,14,18,13,24,16,9,20,12,15/E:(5,6)(7,8)/rA:27nCCCCCCCCNCCONCONCN+CNCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s11;s13;d14;s14;d10s16;s17;s9d18;s19;s20;d21;s22;s20d23;s23;s21;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N6O2+ |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.93 |
Area: | 545.151 |
Solvation: | -33.5587 |
Coulombic: | -44.6403 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 365.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.96 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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