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

C15H25NO17S2 — CID 59330682

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

(3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-methyl-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 59330682) has the molecular formula C15H25NO17S2 and a molecular weight of 555.49 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-methyl-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-methyl-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 59330682
• Molecular Formula: C15H25NO17S2
• Molecular Weight: 555.49 g/mol
• Exact Mass: 555.06
• IUPAC Name: (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-methyl-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC1[C@H](C)OC(COS(=O)(=O)O)[C@H](OSOOO)[C@@H]1O[C@@H]1OC(C(=O)O)[C@H](O)[C@H](O)C1O
• InChI: InChI=1S/C15H25NO17S2/c1-4-7(16-5(2)17)12(29-15-10(20)8(18)9(19)13(30-15)14(21)22)11(31-34-33-32-23)6(28-4)3-27-35(24,25)26/h4,6-13,15,18-20,23H,3H2,1-2H3,(H,16,17)(H,21,22)(H,24,25,26)/t4-,6?,7?,8-,9+,10?,11-,12+,13?,15+/m0/s1
• InChIKey: WHNCDWGBFGZILA-GAMHHRHSSA-N
• XLogP: -3.26
• TPSA: 266.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-methyl-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 59330682) is (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-methyl-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-methyl-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)NC1[C@H](C)OC(COS(=O)(=O)O)[C@H](OSOOO)[C@@H]1O[C@@H]1OC(C(=O)O)[C@H](O)[C@H](O)C1O.

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

The InChIKey is WHNCDWGBFGZILA-GAMHHRHSSA-N. The full InChI is InChI=1S/C15H25NO17S2/c1-4-7(16-5(2)17)12(29-15-10(20)8(18)9(19)13(30-15)14(21)22)11(31-34-33-32-23)6(28-4)3-27-35(24,25)26/h4,6-13,15,18-20,23H,3H2,1-2H3,(H,16,17)(H,21,22)(H,24,25,26)/t4-,6?,7?,8-,9+,10?,11-,12+,13?,15+/m0/s1.

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

(3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-methyl-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 555.49 g/mol, XLogP of -3.26, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-methyl-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 59330682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).