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

C12H16NO15S-3 — CID 140843776

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

(2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 140843776) has the molecular formula C12H16NO15S-3 and a molecular weight of 446.32 g/mol. Its IUPAC name is (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)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-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 140843776
• Molecular Formula: C12H16NO15S-3
• Molecular Weight: 446.32 g/mol
• Exact Mass: 446.03
• IUPAC Name: (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)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(CO)O[C@@H](O)C(NS(=O)(=O)[O-])[C@H]2OO[O-])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)/p-3/t3-,5?,6?,7?,8+,9+,11+,12-/m0/s1
• InChIKey: GOERQLFPPHJNHC-PCGWHIKXSA-K
• XLogP: -7.20
• TPSA: 259.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.32
LogP ≤ 5	-7.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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)-4-oxidoperoxy-5-(sulfonatoamino)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-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 140843776) is (2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)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-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)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-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)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(CO)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-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is GOERQLFPPHJNHC-PCGWHIKXSA-K. 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)/p-3/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)-4-oxidoperoxy-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?

(2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 446.32 g/mol, XLogP of -7.20, 8 rotatable bonds, 5 hydrogen bond donors, and 15 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)-4-oxidoperoxy-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 140843776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).