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Chemical ID: 4566323
Chemical ID:
4566323
Name [?]:
2-[6-amino-8-[(2-hydroxyphenyl)methyleneaminoamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES [?]:
c1ccc(c(c1)C=NNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N)O
InChi [?]:
InChI=1/C17H19N7O5/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-25)29-16)17(22-11)23-21-5-8-3-1-2-4-9(8)26/h1-5,7,10,12-13,16,25-28H,6H2,(H,22,23)(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,24,15,5,4,22,12,21,20,13,17,19,10,28,14,16,8,11,9,18,25,29,26,27,23/rA:29cCCCCCCCNNCNCCNCNCNCCCCOCOOONO/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s18;s19;s20;s21;s19s22;s22;s24;s21;s20;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N7O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 5.35402 |
Area: | 603.302 |
Solvation: | -9.72854 |
Coulombic: | -123.2 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.377 |
H-Bond Donors: | 7 |
H-Bond Acceptors: | 8 |
XLogP: | 0.35 |
LogP (Chemaxon): | 1.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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