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Chemical ID: 5817248
Chemical ID:
5817248
Name [?]:
1,3-dimethyl-7,9-dihydropurine-2,6,8-trione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)[nH]c(=O)[nH]2
InChi [?]:
InChI=1/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
InChi Info:
AuxInfo=1/1/N:1,10,4,3,5,12,8,11,14,2,7,6,13,9/rA:14nCNCCCONCOCNCON/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;d12;s3s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8N4O3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.90221 |
Area: | 336.156 |
Solvation: | -2.50168 |
Coulombic: | -67.6992 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 196.164 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | -1.34 |
LogP (Chemaxon): | 0.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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