(2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid

C9H17NO10S — CID 87260685

About (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid

(2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid (PubChem CID 87260685) has the molecular formula C9H17NO10S and a molecular weight of 331.30 g/mol. Its IUPAC name is (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid
• PubChem CID: 87260685
• Molecular Formula: C9H17NO10S
• Molecular Weight: 331.30 g/mol
• Exact Mass: 331.06
• IUPAC Name: (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid
• SMILES: N[C@@H](CS(=O)(=O)O)C(=O)[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C9H17NO10S/c10-3(2-21(17,18)19)7(14)9(16)8(15)6(13)5(12)4(1-11)20-9/h3-6,8,11-13,15-16H,1-2,10H2,(H,17,18,19)/t3-,4+,5+,6-,8+,9+/m0/s1
• InChIKey: XTRWUOZPONXXHL-CRXNHXGWSA-N
• XLogP: -5.07
• TPSA: 207.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.30
LogP ≤ 5	-5.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid?

The IUPAC name of (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid (CID 87260685) is (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid.

What is the SMILES notation for (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid?

The canonical SMILES for (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid is N[C@@H](CS(=O)(=O)O)C(=O)[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid?

The InChIKey is XTRWUOZPONXXHL-CRXNHXGWSA-N. The full InChI is InChI=1S/C9H17NO10S/c10-3(2-21(17,18)19)7(14)9(16)8(15)6(13)5(12)4(1-11)20-9/h3-6,8,11-13,15-16H,1-2,10H2,(H,17,18,19)/t3-,4+,5+,6-,8+,9+/m0/s1.

What are the key properties of (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid?

(2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid has a molecular weight of 331.30 g/mol, XLogP of -5.07, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-oxo-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87260685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).