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Chemical ID: 4820525
Chemical ID:
4820525
Name [?]:
7-ethyl-1-(2-hydroxyethyl)-3-methyl-purine-2,6-dione
SMILES [?]:
CCn1cnc2c1c(=O)n(c(=O)n2C)CCO
InChi [?]:
InChI=1/C10H14N4O3/c1-3-13-6-11-8-7(13)9(16)14(4-5-15)10(17)12(8)2/h6,15H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,15,16,4,7,6,8,11,5,13,3,10,17,9,12/rA:17nCCNCNCCCONCONCCCO/rB:s1;s2;s3;d4;s5;s3d6;s7;d8;s8;s10;d11;s6s11;s13;s10;s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H14N4O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.4172 |
Area: | 392.715 |
Solvation: | -3.40067 |
Coulombic: | -63.0516 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 238.243 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | -0.78 |
LogP (Chemaxon): | 0.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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