Chemical ID: 5309167

Cn1c2c(c(=O)[nH]c1=O)[nH]c(n2)NCCc3ccc(c(c3)OC)OC
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

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Descriptor Annotations

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