(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C12H19NO16S2 — CID 95562957

About (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 95562957) has the molecular formula C12H19NO16S2 and a molecular weight of 497.41 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 95562957
• Molecular Formula: C12H19NO16S2
• Molecular Weight: 497.41 g/mol
• Exact Mass: 497.01
• IUPAC Name: (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)O[C@H]1O
• InChI: InChI=1S/C12H19NO16S2/c13-6-7(15)9(5(26-11(6)18)2-25-30(19,20)21)28-12-8(29-31(22,23)24)3(14)1-4(27-12)10(16)17/h1,3,5-9,11-12,14-15,18H,2,13H2,(H,16,17)(H,19,20,21)(H,22,23,24)/t3-,5+,6+,7+,8+,9+,11+,12-/m0/s1
• InChIKey: IPIISWBJBJSFEJ-VNBYMBLMSA-N
• XLogP: -4.53
• TPSA: 278.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.41
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	7
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,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 95562957) is (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)O[C@H]1O.

What is the InChIKey of (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is IPIISWBJBJSFEJ-VNBYMBLMSA-N. The full InChI is InChI=1S/C12H19NO16S2/c13-6-7(15)9(5(26-11(6)18)2-25-30(19,20)21)28-12-8(29-31(22,23)24)3(14)1-4(27-12)10(16)17/h1,3,5-9,11-12,14-15,18H,2,13H2,(H,16,17)(H,19,20,21)(H,22,23,24)/t3-,5+,6+,7+,8+,9+,11+,12-/m0/s1.

What are the key properties of (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 497.41 g/mol, XLogP of -4.53, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 95562957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).