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Chemical ID: 5073656
Chemical ID:
5073656
Name [?]:
1,5-dimethyl-8H-pteridine-2,4,6,7-tetrone
SMILES [?]:
Cn1c2c([nH]c(=O)c1=O)n(c(=O)[nH]c2=O)C
InChi [?]:
InChI=1/C8H8N4O4/c1-11-3-4(9-6(14)7(11)15)12(2)8(16)10-5(3)13/h1-2H3,(H,9,14)(H,10,13,16)
InChi Info:
AuxInfo=1/1/N:1,16,3,4,14,6,8,11,5,13,2,10,15,7,9,12/rA:16nCNCCNCOCONCONCOC/rB:s1;s2;d3;s4;s5;d6;s2s6;d8;s4;s10;d11;s11;s3s13;d14;s10;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N4O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.68757 |
Area: | 357.569 |
Solvation: | -3.25165 |
Coulombic: | -77.8792 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 224.174 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | -1.79 |
LogP (Chemaxon): | -0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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