(2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate

C12H15NO18S2-4 — CID 140843766

About (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate

(2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 140843766) has the molecular formula C12H15NO18S2-4 and a molecular weight of 525.38 g/mol. Its IUPAC name is (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 140843766
• Molecular Formula: C12H15NO18S2-4
• Molecular Weight: 525.38 g/mol
• Exact Mass: 524.98
• IUPAC Name: (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: O=C([O-])C1=C[C@H](O)C(O)[C@H](O[C@@H]2C(COS(=O)(=O)[O-])O[C@@H](O)C(NS(=O)(=O)[O-])[C@H]2OO[O-])O1
• InChI: InChI=1S/C12H19NO18S2/c14-3-1-4(10(16)17)28-12(7(3)15)29-8-5(2-26-33(23,24)25)27-11(18)6(9(8)30-31-19)13-32(20,21)22/h1,3,5-9,11-15,18-19H,2H2,(H,16,17)(H,20,21,22)(H,23,24,25)/p-4/t3-,5?,6?,7?,8+,9+,11+,12-/m0/s1
• InChIKey: GHMVNDSDMHFMNH-PCGWHIKXSA-J
• XLogP: -7.71
• TPSA: 305.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.38
LogP ≤ 5	-7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 140843766) is (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate is O=C([O-])C1=C[C@H](O)C(O)[C@H](O[C@@H]2C(COS(=O)(=O)[O-])O[C@@H](O)C(NS(=O)(=O)[O-])[C@H]2OO[O-])O1.

What is the InChIKey of (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is GHMVNDSDMHFMNH-PCGWHIKXSA-J. The full InChI is InChI=1S/C12H19NO18S2/c14-3-1-4(10(16)17)28-12(7(3)15)29-8-5(2-26-33(23,24)25)27-11(18)6(9(8)30-31-19)13-32(20,21)22/h1,3,5-9,11-15,18-19H,2H2,(H,16,17)(H,20,21,22)(H,23,24,25)/p-4/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-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?

(2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 525.38 g/mol, XLogP of -7.71, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 140843766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).