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Chemical ID: 5789166
Chemical ID:
5789166
Name [?]:
3,7-dimethyl-2-oxo-purin-6-olate
SMILES [?]:
Cn1cnc2c1c(nc(=O)n2C)[O-]
InChi [?]:
InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,12,3,6,5,7,9,4,8,2,11,13,10/rA:13nCNCNCCCNCONCO-/rB:s1;s2;d3;s4;s2d5;s6;d7;s8;d9;s5s9;s11;s7;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H7N4O2- |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.8764 |
Area: | 319.955 |
Solvation: | -41.8753 |
Coulombic: | -23.0031 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 179.156 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | -0.66 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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