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Chemical ID: 4927852
Chemical ID:
4927852
Name [?]:
8-anilino-1,3-dimethyl-9H-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)nc([nH]2)Nc3ccccc3
InChi [?]:
InChI=1/C13H13N5O2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,10,18,17,19,16,20,15,4,3,5,12,8,14,11,13,2,7,6,9/E:(4,5)(6,7)/rA:20nCNCCCONCOCNCNNCCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;d11;s3s12;s12;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N5O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.57368 |
Area: | 441.523 |
Solvation: | -2.4644 |
Coulombic: | -64.7533 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 271.275 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.23 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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