Chemical ID: 6748603

Cc1ccc(cc1)Cn2c3c(=O)[nH]c(=O)n(c3[nH+]c2n4c(cc(n4)C)C)C
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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