(3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid

C13H23NO19S3 — CID 89292352

About (3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid

(3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 89292352) has the molecular formula C13H23NO19S3 and a molecular weight of 593.52 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 89292352
• Molecular Formula: C13H23NO19S3
• Molecular Weight: 593.52 g/mol
• Exact Mass: 593.00
• IUPAC Name: (3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: CO[C@@H]1C(COS(=O)(=O)O)O[C@@H](O[C@H]2C(C(=O)O)OCC(OS(=O)(=O)O)[C@@H]2O)C(NS(=O)(=O)O)[C@@H]1O
• InChI: InChI=1S/C13H23NO19S3/c1-28-9-5(3-30-35(22,23)24)31-13(6(8(9)16)14-34(19,20)21)32-10-7(15)4(33-36(25,26)27)2-29-11(10)12(17)18/h4-11,13-16H,2-3H2,1H3,(H,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)/t4?,5?,6?,7-,8-,9+,10+,11?,13-/m0/s1
• InChIKey: UBXAKUGKPZQKRS-MKASRZQDSA-N
• XLogP: -4.91
• TPSA: 308.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	-4.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid (CID 89292352) is (3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid.

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

The canonical SMILES for (3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid is CO[C@@H]1C(COS(=O)(=O)O)O[C@@H](O[C@H]2C(C(=O)O)OCC(OS(=O)(=O)O)[C@@H]2O)C(NS(=O)(=O)O)[C@@H]1O.

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

The InChIKey is UBXAKUGKPZQKRS-MKASRZQDSA-N. The full InChI is InChI=1S/C13H23NO19S3/c1-28-9-5(3-30-35(22,23)24)31-13(6(8(9)16)14-34(19,20)21)32-10-7(15)4(33-36(25,26)27)2-29-11(10)12(17)18/h4-11,13-16H,2-3H2,1H3,(H,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)/t4?,5?,6?,7-,8-,9+,10+,11?,13-/m0/s1.

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

(3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 593.52 g/mol, XLogP of -4.91, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 89292352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).