azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

C8H17NO7 — CID 70439617

IUPACazanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1.[NH4+]
InChIInChI=1S/C8H14O7.H3N/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14;/h3-7,9-12H,1-2H2,(H,13,14);1H3/t3-,4-,5+,6-,7-;/m1./s1
InChIKeyZHIAUHGCNYRMJC-DEOAAGHXSA-N
MW239.22 g/mol
LogP-3.65
Rot. Bonds3

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

azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 70439617) has the molecular formula C8H17NO7 and a molecular weight of 239.22 g/mol. Its IUPAC name is azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameazanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
PubChem CID70439617
Molecular FormulaC8H17NO7
Molecular Weight239.22 g/mol
Exact Mass239.10
IUPAC Nameazanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1.[NH4+]
InChIInChI=1S/C8H14O7.H3N/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14;/h3-7,9-12H,1-2H2,(H,13,14);1H3/t3-,4-,5+,6-,7-;/m1./s1
InChIKeyZHIAUHGCNYRMJC-DEOAAGHXSA-N
XLogP-3.65
TPSA166.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 5-3.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The IUPAC name of azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (CID 70439617) is azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The canonical SMILES for azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is O=C([O-])[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1.[NH4+].
What is the InChIKey of azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The InChIKey is ZHIAUHGCNYRMJC-DEOAAGHXSA-N. The full InChI is InChI=1S/C8H14O7.H3N/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14;/h3-7,9-12H,1-2H2,(H,13,14);1H3/t3-,4-,5+,6-,7-;/m1./s1.
What are the key properties of azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 239.22 g/mol, XLogP of -3.65, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 70439617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).