Chemical ID: 4562068

CCN(CC)CCn1cnc2c1c(=O)[nH]c(=O)n2Cc3ccccc3
Chemical ID:
4562068
Name [?]:
3-benzyl-7-(2-diethylaminoethyl)purine-2,6-dione
SMILES [?]:
CCN(CC)CCn1cnc2c1c(=O)[nH]c(=O)n2Cc3ccccc3
InChi [?]:
InChI=1/C18H23N5O2/c1-3-21(4-2)10-11-22-13-19-16-15(22)17(24)20-18(25)23(16)12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,20,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,23,22,24,21,25,6,7,19,9,20,12,11,13,16,10,15,3,8,18,14,17/E:(1,2)(3,4)(6,7)(8,9)/rA:25nCCNCCCCNCNCCCONCONCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s10;s8d11;s12;d13;s13;s15;d16;s11s16;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H23N5O2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.8571
Area:544.302
Solvation:-2.75045
Coulombic:-57.8729
Bond Count [?]
All:27
Single:20
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:341.408
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.77
LogP (Chemaxon):0.02

Name Annotations

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Descriptor Annotations

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