Chemical ID: 4574430

CCn1c2c(nc1NCC(c3ccccc3)O)n(c(=O)n(c2=O)C)C
Chemical ID:
4574430
Name [?]:
7-ethyl-8-(2-hydroxy-2-phenyl-ethyl)amino-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
CCn1c2c(nc1NCC(c3ccccc3)O)n(c(=O)n(c2=O)C)C
InChi [?]:
InChI=1/C17H21N5O3/c1-4-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)18-10-12(23)11-8-6-5-7-9-11/h5-9,12,23H,4,10H2,1-3H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,25,24,2,14,13,15,12,16,9,11,10,4,5,22,7,19,8,6,18,21,3,17,23,20/E:(6,7)(8,9)/rA:25cCCNCCNCNCCCCCCCCONCONCOCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s10;s5;s18;d19;s19;s4s21;d22;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H21N5O3
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:10.406
Area:550.981
Solvation:-3.36853
Coulombic:-78.7824
Bond Count [?]
All:27
Single:20
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:343.381
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.17
LogP (Chemaxon):2.64

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Descriptor Annotations

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