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GtoPdb Ligand ID: 1743

Synonyms: inosine triphosphate
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 7
Rotatable bonds 8
Topological polar surface area 302.51
Molecular weight 507.98
XLogP -4.19
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1cnc2c1[nH]cnc2=O
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]cnc2=O
InChI InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChI Key HAEJPQIATWHALX-KQYNXXCUSA-N
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Compound class Metabolite or derivative
IUPAC Name Click here for help
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
Synonyms Click here for help
inosine triphosphate
Database Links Click here for help
CAS Registry No. 132-06-9 (source: Scifinder)
ChEBI CHEBI:16039
ChEMBL Ligand CHEMBL1233686
GtoPdb PubChem SID 135651496
PubChem CID 8583
RCSB PDB Ligand ITT
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