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Chemical ID: 6708105
Chemical ID:
6708105
Name [?]:
1,3-dimethyl-7,9-dihydropurine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)[nH]c[nH+]2
InChi [?]:
InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/p+1
InChi Info:
AuxInfo=1/1/N:1,10,12,4,3,5,8,11,13,2,7,6,9/rA:13nCNCCCONCOCNCN+/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H9N4O2+ |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.4258 |
Area: | 319.83 |
Solvation: | -37.4216 |
Coulombic: | -33.1823 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 181.172 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | -0.35 |
LogP (Chemaxon): | 0.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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