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

C14H21NO17S2 — CID 100956918

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

(2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 100956918) has the molecular formula C14H21NO17S2 and a molecular weight of 539.45 g/mol. Its IUPAC name is (2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 100956918
• Molecular Formula: C14H21NO17S2
• Molecular Weight: 539.45 g/mol
• Exact Mass: 539.03
• IUPAC Name: (2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(C(=O)O)=C[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)O[C@@H]1O
• InChI: InChI=1S/C14H21NO17S2/c1-4(16)15-8-9(18)11(7(29-13(8)21)3-28-33(22,23)24)31-14-10(32-34(25,26)27)5(17)2-6(30-14)12(19)20/h2,5,7-11,13-14,17-18,21H,3H2,1H3,(H,15,16)(H,19,20)(H,22,23,24)(H,25,26,27)/t5-,7+,8+,9+,10+,11+,13-,14+/m0/s1
• InChIKey: DTWRZKVCIQYYNB-WHFUPZBRSA-N
• XLogP: -4.35
• TPSA: 281.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.45
LogP ≤ 5	-4.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 100956918) is (2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(C(=O)O)=C[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)O[C@@H]1O.

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

The InChIKey is DTWRZKVCIQYYNB-WHFUPZBRSA-N. The full InChI is InChI=1S/C14H21NO17S2/c1-4(16)15-8-9(18)11(7(29-13(8)21)3-28-33(22,23)24)31-14-10(32-34(25,26)27)5(17)2-6(30-14)12(19)20/h2,5,7-11,13-14,17-18,21H,3H2,1H3,(H,15,16)(H,19,20)(H,22,23,24)(H,25,26,27)/t5-,7+,8+,9+,10+,11+,13-,14+/m0/s1.

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

(2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 539.45 g/mol, XLogP of -4.35, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 100956918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).