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

C9H14NO7P — CID 5459371

IUPAC[(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen 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)/t8-,9-/m1/s1
InChIKeySPOVITMZOKMJPQ-RKDXNWHRSA-N
MW279.19 g/mol
LogP-0.41
Rot. Bonds6

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

[(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen phosphate (PubChem CID 5459371) has the molecular formula C9H14NO7P and a molecular weight of 279.19 g/mol. Its IUPAC name is [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen phosphate
PubChem CID5459371
Molecular FormulaC9H14NO7P
Molecular Weight279.19 g/mol
Exact Mass279.05
IUPAC Name[(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen 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)/t8-,9-/m1/s1
InChIKeySPOVITMZOKMJPQ-RKDXNWHRSA-N
XLogP-0.41
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.19
LogP ≤ 5-0.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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] dihydrogen phosphate?
The IUPAC name of [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen phosphate (CID 5459371) is [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen 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] dihydrogen phosphate?
The InChIKey is SPOVITMZOKMJPQ-RKDXNWHRSA-N. 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)/t8-,9-/m1/s1.
What are the key properties of [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen phosphate?
[(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen phosphate has a molecular weight of 279.19 g/mol, XLogP of -0.41, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-dihydroxy-3-(2-hydroxyanilino)propyl] dihydrogen phosphate is sourced from PubChem (CID 5459371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).