(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

C14H21NO14S — CID 140874495

IUPAC(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
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](C=O)NC(C)=O
InChIInChI=1S/C14H21NO14S/c1-5(17)15-6(3-16)10(20)12(8(19)4-27-30(24,25)26)29-14-11(21)7(18)2-9(28-14)13(22)23/h2-3,6-8,10-12,14,18-21H,4H2,1H3,(H,15,17)(H,22,23)(H,24,25,26)/t6-,7-,8+,10+,11+,12+,14-/m0/s1/i/hD
InChIKeyUHXYFGURITUJOM-NEPJXRGQSA-N
MW460.39 g/mol
LogP-4.34
Rot. Bonds12

About (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

(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 (PubChem CID 140874495) has the molecular formula C14H21NO14S and a molecular weight of 460.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140874495
Molecular FormulaC14H21NO14S
Molecular Weight460.39 g/mol
Exact Mass460.07
IUPAC Name(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
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](C=O)NC(C)=O
InChIInChI=1S/C14H21NO14S/c1-5(17)15-6(3-16)10(20)12(8(19)4-27-30(24,25)26)29-14-11(21)7(18)2-9(28-14)13(22)23/h2-3,6-8,10-12,14,18-21H,4H2,1H3,(H,15,17)(H,22,23)(H,24,25,26)/t6-,7-,8+,10+,11+,12+,14-/m0/s1/i/hD
InChIKeyUHXYFGURITUJOM-NEPJXRGQSA-N
XLogP-4.34
TPSA246.45 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.39
LogP ≤ 5-4.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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,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 with MolForge

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Related Compounds

Heparin disaccharide II-a, sodium salt
CID 156588735
(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,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
(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
disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
CID 155487359
[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 88615099
[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate
CID 87227868
sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate
CID 138114310
disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 154728824
N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide
CID 53431984
N-[4,5,6-trihydroxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 5147968
2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163192725

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](C=O)NC(C)=O.
What is the InChIKey of (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?
The InChIKey is UHXYFGURITUJOM-NEPJXRGQSA-N. The full InChI is InChI=1S/C14H21NO14S/c1-5(17)15-6(3-16)10(20)12(8(19)4-27-30(24,25)26)29-14-11(21)7(18)2-9(28-14)13(22)23/h2-3,6-8,10-12,14,18-21H,4H2,1H3,(H,15,17)(H,22,23)(H,24,25,26)/t6-,7-,8+,10+,11+,12+,14-/m0/s1/i/hD.
What are the key properties of (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?
(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 has a molecular weight of 460.39 g/mol, XLogP of -4.34, 12 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,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 is sourced from PubChem (CID 140874495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).