[(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate

C9H12NO7P-2 — CID 24916775

IUPAC[(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate
SMILESO=P([O-])([O-])OC[C@@H](O)[C@@H](O)Nc1ccccc1O
InChIInChI=1S/C9H14NO7P/c11-7-4-2-1-3-6(7)10-9(13)8(12)5-17-18(14,15)16/h1-4,8-13H,5H2,(H2,14,15,16)/p-2/t8-,9-/m1/s1
InChIKeySPOVITMZOKMJPQ-RKDXNWHRSA-L
MW277.17 g/mol
LogP-1.67
Rot. Bonds6

About [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate

[(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate (PubChem CID 24916775) has the molecular formula C9H12NO7P-2 and a molecular weight of 277.17 g/mol. Its IUPAC name is [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate.

Molecular Properties

Compound Name[(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate
PubChem CID24916775
Molecular FormulaC9H12NO7P-2
Molecular Weight277.17 g/mol
Exact Mass277.04
IUPAC Name[(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate
SMILESO=P([O-])([O-])OC[C@@H](O)[C@@H](O)Nc1ccccc1O
InChIInChI=1S/C9H14NO7P/c11-7-4-2-1-3-6(7)10-9(13)8(12)5-17-18(14,15)16/h1-4,8-13H,5H2,(H2,14,15,16)/p-2/t8-,9-/m1/s1
InChIKeySPOVITMZOKMJPQ-RKDXNWHRSA-L
XLogP-1.67
TPSA145.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate?
The IUPAC name of [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate (CID 24916775) is [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate.
What is the SMILES notation for [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate?
The canonical SMILES for [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate is O=P([O-])([O-])OC[C@@H](O)[C@@H](O)Nc1ccccc1O.
What is the InChIKey of [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate?
The InChIKey is SPOVITMZOKMJPQ-RKDXNWHRSA-L. The full InChI is InChI=1S/C9H14NO7P/c11-7-4-2-1-3-6(7)10-9(13)8(12)5-17-18(14,15)16/h1-4,8-13H,5H2,(H2,14,15,16)/p-2/t8-,9-/m1/s1.
What are the key properties of [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate?
[(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate has a molecular weight of 277.17 g/mol, XLogP of -1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] phosphate is sourced from PubChem (CID 24916775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).