Chemical ID: 4566218

CCOc1ccc(cc1OC)C=NNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N
Chemical ID:
4566218
Name [?]:
2-[6-amino-8-[(4-ethoxy-3-methoxy-phenyl)methyleneaminoamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES [?]:
CCOc1ccc(cc1OC)C=NNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N
InChi [?]:
InChI=1/C20H25N7O6/c1-3-32-11-5-4-10(6-12(11)31-2)7-24-26-20-25-14-17(21)22-9-23-18(14)27(20)19-16(30)15(29)13(8-28)33-19/h4-7,9,13,15-16,19,28-30H,3,8H2,1-2H3,(H,25,26)(H2,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,11,2,6,5,8,12,29,20,7,4,9,27,17,26,25,18,22,24,15,33,19,21,13,16,14,23,30,31,32,10,3,28/rA:33cCCOCCCCCCOCCNNCNCCNCNCNCCCCOCOOON/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;s14;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s23;s24;s25;s26;s24s27;s27;s29;s26;s25;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H25N7O6
All Atoms:33
Heavy Atoms:33
Chiral Atoms:4
ZAP Information [?]
Total:5.81491
Area:700.657
Solvation:-11.7015
Coulombic:-121.414
Bond Count [?]
All:36
Single:28
Double:8
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:459.456
H-Bond Donors:6
H-Bond Acceptors:9
XLogP:1.16
LogP (Chemaxon):1.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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