Ip5I   

GtoPdb Ligand ID: 4225

Synonyms: diinosine-5',5"-pentaphosphate
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 28
Hydrogen bond donors 6
Rotatable bonds 16
Topological polar surface area 532.12
Molecular weight 912.94
XLogP -8
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[O-])OCC2OC(C(C2O)O)n2cnc3c2ncnc3O)OC(C1O)n1cnc2c1ncnc2O
Isomeric SMILES OC1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[O-])OC[C@H]2O[C@H](C(C2O)O)n2cnc3c2ncnc3O)O[C@H](C1O)n1cnc2c1ncnc2O
InChI InChI=1S/C20H27N8O24P5/c29-11-7(47-19(13(11)31)27-5-25-9-15(27)21-3-23-17(9)33)1-45-57(44,52-56(42,43)51-55(40,41)50-54(38,39)49-53(35,36)37)46-2-8-12(30)14(32)20(48-8)28-6-26-10-16(28)22-4-24-18(10)34/h3-8,11-14,19-20,29-32H,1-2H2,(H,38,39)(H,40,41)(H,42,43)(H,21,23,33)(H,22,24,34)(H2,35,36,37)/p-5/t7-,8-,11?,12?,13?,14?,19-,20-,57?/m1/s1
InChI Key GFFAYTMBCSSULP-ICIWVTHHSA-I
Classification
Compound class Synthetic organic
IUPAC Name
[[[bis[[(2R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
Synonyms
diinosine-5',5"-pentaphosphate
Database Links
GtoPdb PubChem SID 178101042
PubChem CID 57464194
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