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Chemical ID: 5253719
Chemical ID:
5253719
Name [?]:
1-ethyl-7-(2-hydroxyethyl)-3-phenyl-purine-2,6-dione
SMILES [?]:
CCn1c(=O)c2c(ncn2CCO)n(c1=O)c3ccccc3
InChi [?]:
InChI=1/C15H16N4O3/c1-2-18-14(21)12-13(16-10-17(12)8-9-20)19(15(18)22)11-6-4-3-5-7-11/h3-7,10,20H,2,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,19,21,18,22,11,12,9,17,6,7,4,15,8,10,3,14,13,5,16/E:(4,5)(6,7)/rA:22nCCNCOCCNCNCCONCOCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s10;s11;s12;s7;s3s14;d15;s14;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N4O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.62925 |
Area: | 479.772 |
Solvation: | -3.36505 |
Coulombic: | -65.0624 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 300.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.79 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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