(2R,3S,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid

C11H19NO20S3 — CID 171124422

About (2R,3S,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid

(2R,3S,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 171124422) has the molecular formula C11H19NO20S3 and a molecular weight of 581.46 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 171124422
• Molecular Formula: C11H19NO20S3
• Molecular Weight: 581.46 g/mol
• Exact Mass: 580.97
• IUPAC Name: (2R,3S,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1O[C@H](O[C@H]2[C@H](OS(=O)(=O)O)O[C@@H](O)[C@H](NS(=O)(=O)O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C11H19NO20S3/c13-2-1(12-33(19,20)21)9(18)30-11(32-35(25,26)27)6(2)29-10-7(31-34(22,23)24)4(15)3(14)5(28-10)8(16)17/h1-7,9-15,18H,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/t1-,2-,3+,4-,5-,6-,7+,9-,10-,11+/m1/s1
• InChIKey: QJTSAMCFOXOBJU-BYDJGBRZSA-N
• XLogP: -6.29
• TPSA: 339.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.46
LogP ≤ 5	-6.29
H-Bond Donors ≤ 5	9
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,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3S,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid (CID 171124422) is (2R,3S,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is QJTSAMCFOXOBJU-BYDJGBRZSA-N. The full InChI is InChI=1S/C11H19NO20S3/c13-2-1(12-33(19,20)21)9(18)30-11(32-35(25,26)27)6(2)29-10-7(31-34(22,23)24)4(15)3(14)5(28-10)8(16)17/h1-7,9-15,18H,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/t1-,2-,3+,4-,5-,6-,7+,9-,10-,11+/m1/s1.

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

(2R,3S,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 581.46 g/mol, XLogP of -6.29, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 171124422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).