(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C15H25NO18S2 — CID 89059765

About (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 89059765) has the molecular formula C15H25NO18S2 and a molecular weight of 571.49 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 89059765
• Molecular Formula: C15H25NO18S2
• Molecular Weight: 571.49 g/mol
• Exact Mass: 571.05
• IUPAC Name: (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1OC(COS(=O)(=O)O)[C@@H](OSOOO)[C@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)C1NC(C)=O
• InChI: InChI=1S/C15H25NO18S2/c1-4(17)16-6-11(30-15-9(20)7(18)8(19)12(31-15)13(21)22)10(32-35-34-33-23)5(29-14(6)27-2)3-28-36(24,25)26/h5-12,14-15,18-20,23H,3H2,1-2H3,(H,16,17)(H,21,22)(H,24,25,26)/t5?,6?,7-,8-,9?,10+,11+,12?,14-,15+/m0/s1
• InChIKey: YNRORNPAWKWTBE-AJIXXCPISA-N
• XLogP: -3.67
• TPSA: 275.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 89059765) is (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CO[C@H]1OC(COS(=O)(=O)O)[C@@H](OSOOO)[C@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)C1NC(C)=O.

What is the InChIKey of (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is YNRORNPAWKWTBE-AJIXXCPISA-N. The full InChI is InChI=1S/C15H25NO18S2/c1-4(17)16-6-11(30-15-9(20)7(18)8(19)12(31-15)13(21)22)10(32-35-34-33-23)5(29-14(6)27-2)3-28-36(24,25)26/h5-12,14-15,18-20,23H,3H2,1-2H3,(H,16,17)(H,21,22)(H,24,25,26)/t5?,6?,7-,8-,9?,10+,11+,12?,14-,15+/m0/s1.

What are the key properties of (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 571.49 g/mol, XLogP of -3.67, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 89059765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).