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Chemical ID: 4562068
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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Experimental Annotations
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Descriptor Annotations
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