[(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate

C5H14NO7P — CID 56587974

IUPAC[(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESNC[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C5H14NO7P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-5,7-9H,1-2,6H2,(H2,10,11,12)/t3-,4+,5-/m1/s1
InChIKeyUMSNGXYFEGIAGG-MROZADKFSA-N
MW231.14 g/mol
LogP-2.86
Rot. Bonds6

About [(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate

[(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate (PubChem CID 56587974) has the molecular formula C5H14NO7P and a molecular weight of 231.14 g/mol. Its IUPAC name is [(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate
PubChem CID56587974
Molecular FormulaC5H14NO7P
Molecular Weight231.14 g/mol
Exact Mass231.05
IUPAC Name[(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESNC[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C5H14NO7P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-5,7-9H,1-2,6H2,(H2,10,11,12)/t3-,4+,5-/m1/s1
InChIKeyUMSNGXYFEGIAGG-MROZADKFSA-N
XLogP-2.86
TPSA153.47 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.14
LogP ≤ 5-2.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The IUPAC name of [(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate (CID 56587974) is [(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate is NC[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O.
What is the InChIKey of [(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The InChIKey is UMSNGXYFEGIAGG-MROZADKFSA-N. The full InChI is InChI=1S/C5H14NO7P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-5,7-9H,1-2,6H2,(H2,10,11,12)/t3-,4+,5-/m1/s1.
What are the key properties of [(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate?
[(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate has a molecular weight of 231.14 g/mol, XLogP of -2.86, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl] dihydrogen phosphate is sourced from PubChem (CID 56587974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).