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Chemical ID: 5705244
Chemical ID:
5705244
Name [?]:
2-[6-amino-8-[(3-hydroxyphenyl)methyleneaminoimino]-7H-purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES [?]:
c1cc(cc(c1)O)C=NN=c2[nH]c3c(ncnc3n2C4C(C(C(O4)CO)O)O)N
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)23-21-5-8-2-1-3-9(26)4-8/h1-5,7,10,12-13,16,25-28H,6H2,(H,22,23)(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,8,25,16,3,5,23,13,22,21,14,18,20,11,29,15,17,9,12,10,19,26,7,27,28,24/rA:29cCCCCCCOCNNCNCCNCNCNCCCCOCOOON/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;w10;s11;s12;s13;d14;s15;d16;d13s17;s11s18;s19;s20;s21;s22;s20s23;s23;s25;s22;s21;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N7O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 6.62142 |
Area: | 613.935 |
Solvation: | -8.72695 |
Coulombic: | -123.956 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.377 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 8 |
XLogP: | 1.41 |
LogP (Chemaxon): | 0.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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