(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate

C12H23NO15S — CID 175091793

IUPAC(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESN[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=CC(O)C(O)C(O)C(O)C(=O)OS(=O)(=O)O
InChIInChI=1S/C6H13NO5.C6H10O10S/c7-3-5(10)4(9)2(1-8)12-6(3)11;7-1-2(8)3(9)4(10)5(11)6(12)16-17(13,14)15/h2-6,8-11H,1,7H2;1-5,8-11H,(H,13,14,15)/t2-,3-,4+,5-,6?;/m1./s1
InChIKeyWRUYUMCTGURPIY-BMZZJELJSA-N
MW453.38 g/mol
LogP-7.28
Rot. Bonds7

About (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate

(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 175091793) has the molecular formula C12H23NO15S and a molecular weight of 453.38 g/mol. Its IUPAC name is (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

Compound Name(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate
PubChem CID175091793
Molecular FormulaC12H23NO15S
Molecular Weight453.38 g/mol
Exact Mass453.08
IUPAC Name(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESN[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=CC(O)C(O)C(O)C(O)C(=O)OS(=O)(=O)O
InChIInChI=1S/C6H13NO5.C6H10O10S/c7-3-5(10)4(9)2(1-8)12-6(3)11;7-1-2(8)3(9)4(10)5(11)6(12)16-17(13,14)15/h2-6,8-11H,1,7H2;1-5,8-11H,(H,13,14,15)/t2-,3-,4+,5-,6?;/m1./s1
InChIKeyWRUYUMCTGURPIY-BMZZJELJSA-N
XLogP-7.28
TPSA294.83 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500453.38
LogP ≤ 5-7.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate?
The IUPAC name of (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 175091793) is (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate.
What is the SMILES notation for (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate?
The canonical SMILES for (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate is N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=CC(O)C(O)C(O)C(O)C(=O)OS(=O)(=O)O.
What is the InChIKey of (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate?
The InChIKey is WRUYUMCTGURPIY-BMZZJELJSA-N. The full InChI is InChI=1S/C6H13NO5.C6H10O10S/c7-3-5(10)4(9)2(1-8)12-6(3)11;7-1-2(8)3(9)4(10)5(11)6(12)16-17(13,14)15/h2-6,8-11H,1,7H2;1-5,8-11H,(H,13,14,15)/t2-,3-,4+,5-,6?;/m1./s1.
What are the key properties of (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate?
(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 453.38 g/mol, XLogP of -7.28, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfo 2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 175091793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).