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Chemical ID: 5040253
Chemical ID:
5040253
Name [?]:
1,3-dimethyl-8-(p-tolylmethyleneaminoamino)-9H-purine-2,6-dione
SMILES [?]:
Cc1ccc(cc1)C=NNc2[nH]c3c(n2)c(=O)n(c(=O)n3C)C
InChi [?]:
InChI=1/C15H16N6O2/c1-9-4-6-10(7-5-9)8-16-19-14-17-11-12(18-14)20(2)15(23)21(3)13(11)22/h4-8H,1-3H3,(H2,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,22,23,3,7,4,6,8,2,5,14,13,16,11,19,9,15,12,10,21,18,17,20/E:(4,5)(6,7)/rA:23nCCCCCCCCNNCNCCNCONCONCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;s12;d13;d11s14;s14;d16;s16;s18;d19;s13s19;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N6O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.27151 |
Area: | 508.696 |
Solvation: | -3.4459 |
Coulombic: | -62.8711 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 312.327 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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