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

C15H27NO20S3 — CID 11115266

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

(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 11115266) has the molecular formula C15H27NO20S3 and a molecular weight of 637.57 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 11115266
• Molecular Formula: C15H27NO20S3
• Molecular Weight: 637.57 g/mol
• Exact Mass: 637.03
• IUPAC Name: (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: CC(C)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2NS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C15H27NO20S3/c1-4(2)32-15-11(36-39(28,29)30)9(19)10(12(35-15)13(20)21)34-14-6(16-37(22,23)24)8(18)7(17)5(33-14)3-31-38(25,26)27/h4-12,14-19H,3H2,1-2H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)/t5-,6-,7-,8-,9+,10+,11-,12-,14-,15-/m1/s1
• InChIKey: XTDJVVQJJQMDSE-XZDSOUKRSA-N
• XLogP: -4.82
• TPSA: 328.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.57
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid (CID 11115266) is (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is XTDJVVQJJQMDSE-XZDSOUKRSA-N. The full InChI is InChI=1S/C15H27NO20S3/c1-4(2)32-15-11(36-39(28,29)30)9(19)10(12(35-15)13(20)21)34-14-6(16-37(22,23)24)8(18)7(17)5(33-14)3-31-38(25,26)27/h4-12,14-19H,3H2,1-2H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)/t5-,6-,7-,8-,9+,10+,11-,12-,14-,15-/m1/s1.

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

(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 637.57 g/mol, XLogP of -4.82, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 11115266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).