(2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol

C6H12N2O5 — CID 21145265

IUPAC(2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol
SMILESOC[C@@H]1N=C(NO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m0/s1
InChIKeyVBXHGXTYZGYTQG-KLVWXMOXSA-N
MW192.17 g/mol
LogP-3.18
Rot. Bonds1

About (2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol

(2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol (PubChem CID 21145265) has the molecular formula C6H12N2O5 and a molecular weight of 192.17 g/mol. Its IUPAC name is (2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol
PubChem CID21145265
Molecular FormulaC6H12N2O5
Molecular Weight192.17 g/mol
Exact Mass192.07
IUPAC Name(2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol
SMILESOC[C@@H]1N=C(NO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m0/s1
InChIKeyVBXHGXTYZGYTQG-KLVWXMOXSA-N
XLogP-3.18
TPSA125.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500192.17
LogP ≤ 5-3.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol (CID 21145265) is (2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol is OC[C@@H]1N=C(NO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol?
The InChIKey is VBXHGXTYZGYTQG-KLVWXMOXSA-N. The full InChI is InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m0/s1.
What are the key properties of (2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol?
(2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol has a molecular weight of 192.17 g/mol, XLogP of -3.18, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol is sourced from PubChem (CID 21145265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).