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

C12H21NO17S2 — CID 91859964

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

(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (PubChem CID 91859964) has the molecular formula C12H21NO17S2 and a molecular weight of 515.42 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 91859964
• Molecular Formula: C12H21NO17S2
• Molecular Weight: 515.42 g/mol
• Exact Mass: 515.03
• IUPAC Name: (2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O
• InChI: InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-12(3(5(4)15)13-31(21,22)23)30-8-6(16)7(17)11(20)29-9(8)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5-,6-,7-,8+,9-,11?,12-/m1/s1
• InChIKey: JMVQVXRMLCEYJF-FTZLHVDOSA-N
• XLogP: -6.08
• TPSA: 296.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	515.42
LogP ≤ 5	-6.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (CID 91859964) is (2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is JMVQVXRMLCEYJF-FTZLHVDOSA-N. The full InChI is InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-12(3(5(4)15)13-31(21,22)23)30-8-6(16)7(17)11(20)29-9(8)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5-,6-,7-,8+,9-,11?,12-/m1/s1.

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

(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid has a molecular weight of 515.42 g/mol, XLogP of -6.08, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91859964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).