(2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

C8H15NO6 — CID 54758673

IUPAC(2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILES[NH3+]C[C@@H](O)[C@H]1O[C@H](C(=O)[O-])C[C@@H](O)[C@H]1O
InChIInChI=1S/C8H15NO6/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,10-12H,1-2,9H2,(H,13,14)/t3-,4-,5+,6-,7-/m1/s1
InChIKeyJOMLPRUJCYAJKS-XUUWZHRGSA-N
MW221.21 g/mol
LogP-4.78
Rot. Bonds3

About (2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

(2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 54758673) has the molecular formula C8H15NO6 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
PubChem CID54758673
Molecular FormulaC8H15NO6
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Name(2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILES[NH3+]C[C@@H](O)[C@H]1O[C@H](C(=O)[O-])C[C@@H](O)[C@H]1O
InChIInChI=1S/C8H15NO6/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,10-12H,1-2,9H2,(H,13,14)/t3-,4-,5+,6-,7-/m1/s1
InChIKeyJOMLPRUJCYAJKS-XUUWZHRGSA-N
XLogP-4.78
TPSA137.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-4.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The IUPAC name of (2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (CID 54758673) is (2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is [NH3+]C[C@@H](O)[C@H]1O[C@H](C(=O)[O-])C[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The InChIKey is JOMLPRUJCYAJKS-XUUWZHRGSA-N. The full InChI is InChI=1S/C8H15NO6/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,10-12H,1-2,9H2,(H,13,14)/t3-,4-,5+,6-,7-/m1/s1.
What are the key properties of (2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
(2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 221.21 g/mol, XLogP of -4.78, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 54758673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).