(1-amino-2,3-dihydroxypropyl) hydrogen sulfate

C3H9NO6S — CID 140856249

IUPAC(1-amino-2,3-dihydroxypropyl) hydrogen sulfate
SMILESNC(OS(=O)(=O)O)C(O)CO
InChIInChI=1S/C3H9NO6S/c4-3(2(6)1-5)10-11(7,8)9/h2-3,5-6H,1,4H2,(H,7,8,9)
InChIKeyDARPUAAHKHTJBL-UHFFFAOYSA-N
MW187.17 g/mol
LogP-2.56
Rot. Bonds4

About (1-amino-2,3-dihydroxypropyl) hydrogen sulfate

(1-amino-2,3-dihydroxypropyl) hydrogen sulfate (PubChem CID 140856249) has the molecular formula C3H9NO6S and a molecular weight of 187.17 g/mol. Its IUPAC name is (1-amino-2,3-dihydroxypropyl) hydrogen sulfate.

Molecular Properties

Compound Name(1-amino-2,3-dihydroxypropyl) hydrogen sulfate
PubChem CID140856249
Molecular FormulaC3H9NO6S
Molecular Weight187.17 g/mol
Exact Mass187.02
IUPAC Name(1-amino-2,3-dihydroxypropyl) hydrogen sulfate
SMILESNC(OS(=O)(=O)O)C(O)CO
InChIInChI=1S/C3H9NO6S/c4-3(2(6)1-5)10-11(7,8)9/h2-3,5-6H,1,4H2,(H,7,8,9)
InChIKeyDARPUAAHKHTJBL-UHFFFAOYSA-N
XLogP-2.56
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 5-2.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2,3-dihydroxypropyl) hydrogen sulfate?
The IUPAC name of (1-amino-2,3-dihydroxypropyl) hydrogen sulfate (CID 140856249) is (1-amino-2,3-dihydroxypropyl) hydrogen sulfate.
What is the SMILES notation for (1-amino-2,3-dihydroxypropyl) hydrogen sulfate?
The canonical SMILES for (1-amino-2,3-dihydroxypropyl) hydrogen sulfate is NC(OS(=O)(=O)O)C(O)CO.
What is the InChIKey of (1-amino-2,3-dihydroxypropyl) hydrogen sulfate?
The InChIKey is DARPUAAHKHTJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO6S/c4-3(2(6)1-5)10-11(7,8)9/h2-3,5-6H,1,4H2,(H,7,8,9).
What are the key properties of (1-amino-2,3-dihydroxypropyl) hydrogen sulfate?
(1-amino-2,3-dihydroxypropyl) hydrogen sulfate has a molecular weight of 187.17 g/mol, XLogP of -2.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2,3-dihydroxypropyl) hydrogen sulfate is sourced from PubChem (CID 140856249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).