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Chemical ID: 6838478
Chemical ID:
6838478
Name [?]:
7,9-dihydro-3H-purine-2,6-dione
SMILES [?]:
c1[nH]c2c([nH+]1)[nH]c(=O)[nH]c2=O
InChi [?]:
InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/p+1
InChi Info:
AuxInfo=1/1/N:1,3,4,10,7,2,5,6,9,11,8/rA:11nCNCCN+NCONCO/rB:s1;s2;d3;d1s4;s4;s6;d7;s7;s3s9;d10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C5H5N4O2+ |
All Atoms: | 16 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.0953 |
Area: | 283.835 |
Solvation: | -39.1912 |
Coulombic: | -38.1628 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 153.119 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | -0.64 |
LogP (Chemaxon): | -0.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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