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

C12H19NO15S — CID 140843777

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

(2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 140843777) has the molecular formula C12H19NO15S and a molecular weight of 449.34 g/mol. Its IUPAC name is (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 140843777
• Molecular Formula: C12H19NO15S
• Molecular Weight: 449.34 g/mol
• Exact Mass: 449.05
• IUPAC Name: (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: O=C(O)C1=C[C@H](O)C(O)[C@H](O[C@@H]2C(CO)O[C@@H](O)C(NS(=O)(=O)O)[C@H]2OOO)O1
• InChI: InChI=1S/C12H19NO15S/c14-2-5-8(26-12-7(16)3(15)1-4(25-12)10(17)18)9(27-28-20)6(11(19)24-5)13-29(21,22)23/h1,3,5-9,11-16,19-20H,2H2,(H,17,18)(H,21,22,23)/t3-,5?,6?,7?,8+,9+,11+,12-/m0/s1
• InChIKey: GOERQLFPPHJNHC-PCGWHIKXSA-N
• XLogP: -4.32
• TPSA: 251.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	449.34
LogP ≤ 5	-4.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 140843777) is (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

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

The canonical SMILES for (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=C[C@H](O)C(O)[C@H](O[C@@H]2C(CO)O[C@@H](O)C(NS(=O)(=O)O)[C@H]2OOO)O1.

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

The InChIKey is GOERQLFPPHJNHC-PCGWHIKXSA-N. The full InChI is InChI=1S/C12H19NO15S/c14-2-5-8(26-12-7(16)3(15)1-4(25-12)10(17)18)9(27-28-20)6(11(19)24-5)13-29(21,22)23/h1,3,5-9,11-16,19-20H,2H2,(H,17,18)(H,21,22,23)/t3-,5?,6?,7?,8+,9+,11+,12-/m0/s1.

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

(2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 449.34 g/mol, XLogP of -4.32, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 140843777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).