(2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C12H19NO15S — CID 157353973

About (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 157353973) has the molecular formula C12H19NO15S and a molecular weight of 449.34 g/mol. Its IUPAC name is (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 157353973
• Molecular Formula: C12H19NO15S
• Molecular Weight: 449.34 g/mol
• Exact Mass: 449.05
• IUPAC Name: (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: NC1C(O)OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)C2O)[C@@H]1OOO
• InChI: InChI=1S/C12H19NO15S/c13-6-9(27-28-19)8(5(24-11(6)18)2-23-29(20,21)22)26-12-7(15)3(14)1-4(25-12)10(16)17/h1,3,5-9,11-12,14-15,18-19H,2,13H2,(H,16,17)(H,20,21,22)/t3-,5?,6?,7?,8+,9+,11?,12-/m0/s1
• InChIKey: CYPDTSXVZRAGJS-PSCJMKQFSA-N
• XLogP: -3.93
• TPSA: 253.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	449.34
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 157353973) is (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is NC1C(O)OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)C2O)[C@@H]1OOO.

What is the InChIKey of (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is CYPDTSXVZRAGJS-PSCJMKQFSA-N. The full InChI is InChI=1S/C12H19NO15S/c13-6-9(27-28-19)8(5(24-11(6)18)2-23-29(20,21)22)26-12-7(15)3(14)1-4(25-12)10(16)17/h1,3,5-9,11-12,14-15,18-19H,2,13H2,(H,16,17)(H,20,21,22)/t3-,5?,6?,7?,8+,9+,11?,12-/m0/s1.

What are the key properties of (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 449.34 g/mol, XLogP of -3.93, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 157353973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).