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Chemical ID: 3968013
Chemical ID:
3968013
Name [?]:
1,7-dimethyl-3H-purine-2,6-dione
SMILES [?]:
Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
InChi [?]:
InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChi Info:
AuxInfo=1/1/N:1,13,3,6,5,7,10,4,12,2,9,8,11/rA:13nCNCNCCCONCONC/rB:s1;s2;d3;s4;s2d5;s6;d7;s7;s9;d10;s5s10;s9;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8N4O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.92494 |
Area: | 317.777 |
Solvation: | -2.01948 |
Coulombic: | -50.828 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 180.164 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | -0.64 |
LogP (Chemaxon): | 0.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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