(2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C12H18O14S — CID 139933412

About (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 139933412) has the molecular formula C12H18O14S and a molecular weight of 419.34 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 139933412
• Molecular Formula: C12H18O14S
• Molecular Weight: 419.34 g/mol
• Exact Mass: 419.05
• IUPAC Name: (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: [2H]OS(=O)(=O)OC[C@@H](O)[C@@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O
• InChI: InChI=1S/C12H18O14S/c13-2-5(15)8(17)10(6(16)3-24-27(21,22)23)26-12-9(18)4(14)1-7(25-12)11(19)20/h1-2,4-6,8-10,12,14-18H,3H2,(H,19,20)(H,21,22,23)/t4-,5-,6+,8+,9+,10+,12-/m0/s1/i/hD
• InChIKey: GNWDFAPVEQFJJF-YIDNUWSBSA-N
• XLogP: -4.48
• TPSA: 237.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	419.34
LogP ≤ 5	-4.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 139933412) is (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is [2H]OS(=O)(=O)OC[C@@H](O)[C@@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O.

What is the InChIKey of (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is GNWDFAPVEQFJJF-YIDNUWSBSA-N. The full InChI is InChI=1S/C12H18O14S/c13-2-5(15)8(17)10(6(16)3-24-27(21,22)23)26-12-9(18)4(14)1-7(25-12)11(19)20/h1-2,4-6,8-10,12,14-18H,3H2,(H,19,20)(H,21,22,23)/t4-,5-,6+,8+,9+,10+,12-/m0/s1/i/hD.

What are the key properties of (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 419.34 g/mol, XLogP of -4.48, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 139933412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).