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

C12H18O17S2 — CID 139933413

IUPAC(2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES[2H]OS(=O)(=O)OCC(O)[C@@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1OS(=O)(=O)O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C12H18O17S2/c13-2-5(15)8(17)9(6(16)3-26-30(20,21)22)28-12-10(29-31(23,24)25)4(14)1-7(27-12)11(18)19/h1-2,4-6,8-10,12,14-17H,3H2,(H,18,19)(H,20,21,22)(H,23,24,25)/t4-,5-,6?,8+,9+,10+,12-/m0/s1/i/hD
InChIKeyWRHKFPIFUUNLQB-CMHZAMQDSA-N
MW499.40 g/mol
LogP-4.65
Rot. Bonds13

About (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-3-sulfooxy-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-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 139933413) has the molecular formula C12H18O17S2 and a molecular weight of 499.40 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-4-hydroxy-3-sulfooxy-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-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID139933413
Molecular FormulaC12H18O17S2
Molecular Weight499.40 g/mol
Exact Mass499.00
IUPAC Name(2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES[2H]OS(=O)(=O)OCC(O)[C@@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1OS(=O)(=O)O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C12H18O17S2/c13-2-5(15)8(17)9(6(16)3-26-30(20,21)22)28-12-10(29-31(23,24)25)4(14)1-7(27-12)11(18)19/h1-2,4-6,8-10,12,14-17H,3H2,(H,18,19)(H,20,21,22)(H,23,24,25)/t4-,5-,6?,8+,9+,10+,12-/m0/s1/i/hD
InChIKeyWRHKFPIFUUNLQB-CMHZAMQDSA-N
XLogP-4.65
TPSA280.95 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500499.40
LogP ≤ 5-4.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(2R,3R,4S)-2-[(2R,3S,4R,5R)-5-acetamido-1-deuteriooxysulfonyloxy-2,4-dihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 140874495
Heparin disaccharide II-a, sodium salt
CID 156588735
(2R,3S,4S)-2-[(2S,3S,4S,5S)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 124930849
(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
(2R,3R,4R)-2-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 171122924
(2R,3S,4S)-2-[(2R,3S,4S,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 131632495
(2S,3S,4R)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 102245710
3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid
CID 118085870
(2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 100956918
(2R,3R,4S)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 14274696
(2S,3R,4S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 98465644

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-4-hydroxy-3-sulfooxy-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-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 139933413) is (2R,3R,4S)-2-[(2R,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-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,3R,4R,5R)-1-deuteriooxysulfonyloxy-2,4,5-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-3-sulfooxy-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-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is [2H]OS(=O)(=O)OCC(O)[C@@H](O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1OS(=O)(=O)O)[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-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is WRHKFPIFUUNLQB-CMHZAMQDSA-N. The full InChI is InChI=1S/C12H18O17S2/c13-2-5(15)8(17)9(6(16)3-26-30(20,21)22)28-12-10(29-31(23,24)25)4(14)1-7(27-12)11(18)19/h1-2,4-6,8-10,12,14-17H,3H2,(H,18,19)(H,20,21,22)(H,23,24,25)/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-4-hydroxy-3-sulfooxy-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-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 499.40 g/mol, XLogP of -4.65, 13 rotatable bonds, 7 hydrogen bond donors, and 15 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-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 139933413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).