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Chemical ID: 4806469
Chemical ID:
4806469
Name [?]:
7-benzyl-8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
CCN1CCN(CC1)c2nc3c(n2Cc4ccccc4)c(=O)n(c(=O)n3C)C
InChi [?]:
InChI=1/C20H26N6O2/c1-4-24-10-12-25(13-11-24)19-21-17-16(18(27)23(3)20(28)22(17)2)26(19)14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,28,2,18,17,19,16,20,4,8,5,7,14,15,12,11,21,9,24,10,26,23,3,6,13,22,25/E:(6,7)(8,9)(10,11)(12,13)/rA:28nCCNCCNCCCNCCNCCCCCCCCONCONCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s10;d11;s9s12;s13;s14;s15;d16;s17;d18;d15s19;s12;d21;s21;s23;d24;s11s24;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N6O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6715 |
Area: | 573.525 |
Solvation: | -2.66668 |
Coulombic: | -61.9636 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.46 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.98 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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