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Chemical ID: 5253715
Chemical ID:
5253715
Name [?]:
1-ethyl-3,7-dimethyl-purine-2,6-dione
SMILES [?]:
CCn1c(=O)c2c(ncn2C)n(c1=O)C
InChi [?]:
InChI=1/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,11,15,2,9,6,7,4,13,8,10,12,3,5,14/rA:15nCCNCOCCNCNCNCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s10;s7;s3s12;d13;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12N4O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.04953 |
Area: | 357.526 |
Solvation: | -1.88863 |
Coulombic: | -47.4106 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 208.217 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | -0.07 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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