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Chemical ID: 5309167
Chemical ID:
5309167
Name [?]:
8-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-7H-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)[nH]c1=O)[nH]c(n2)NCCc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C16H19N5O4/c1-21-13-12(14(22)20-16(21)23)18-15(19-13)17-7-6-9-4-5-10(24-2)11(8-9)25-3/h4-5,8H,6-7H2,1-3H3,(H2,17,18,19)(H,20,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,23,17,18,15,14,21,16,19,20,4,3,5,11,8,13,10,12,7,2,6,9,24,22/rA:25nCNCCCONCONCNNCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s4;s10;s3d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N5O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.92206 |
Area: | 561.065 |
Solvation: | -6.10457 |
Coulombic: | -81.8052 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 345.353 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.63 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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