Chemical ID: 5253719

CCn1c(=O)c2c(ncn2CCO)n(c1=O)c3ccccc3
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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