[(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate

C8H15INO10P — CID 141101287

About [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate

[(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate (PubChem CID 141101287) has the molecular formula C8H15INO10P and a molecular weight of 443.08 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate
• PubChem CID: 141101287
• Molecular Formula: C8H15INO10P
• Molecular Weight: 443.08 g/mol
• Exact Mass: 442.95
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate
• SMILES: O=C(CI)N[C@@H]1[C@@H](O)[C@H](O)[C@@](CO)(OP(=O)(O)O)O[C@H]1O
• InChI: InChI=1S/C8H15INO10P/c9-1-3(12)10-4-5(13)6(14)8(2-11,19-7(4)15)20-21(16,17)18/h4-7,11,13-15H,1-2H2,(H,10,12)(H2,16,17,18)/t4-,5-,6+,7-,8-/m1/s1
• InChIKey: WOEKANJSMWSTHW-JAJWTYFOSA-N
• XLogP: -3.23
• TPSA: 186.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.08
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate (CID 141101287) is [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate is O=C(CI)N[C@@H]1[C@@H](O)[C@H](O)[C@@](CO)(OP(=O)(O)O)O[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate?

The InChIKey is WOEKANJSMWSTHW-JAJWTYFOSA-N. The full InChI is InChI=1S/C8H15INO10P/c9-1-3(12)10-4-5(13)6(14)8(2-11,19-7(4)15)20-21(16,17)18/h4-7,11,13-15H,1-2H2,(H,10,12)(H2,16,17,18)/t4-,5-,6+,7-,8-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate?

[(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate has a molecular weight of 443.08 g/mol, XLogP of -3.23, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 141101287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).