(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

C11H17NO15S2 — CID 171122924

IUPAC(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
SMILESO=C(O)C1=C[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]2CO[C@H](O)[C@H](NS(=O)(=O)O)[C@H]2O)O1
InChIInChI=1S/C11H17NO15S2/c13-3-1-4(9(15)16)25-11(8(3)27-29(21,22)23)26-5-2-24-10(17)6(7(5)14)12-28(18,19)20/h1,3,5-8,10-14,17H,2H2,(H,15,16)(H,18,19,20)(H,21,22,23)/t3-,5-,6-,7+,8-,10+,11+/m1/s1
InChIKeyFTGJOLTTWVXHJF-ZBMKFBDZSA-N
MW467.38 g/mol
LogP-4.28
Rot. Bonds7

About (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

(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 (PubChem CID 171122924) has the molecular formula C11H17NO15S2 and a molecular weight of 467.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171122924
Molecular FormulaC11H17NO15S2
Molecular Weight467.38 g/mol
Exact Mass467.00
IUPAC Name(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
SMILESO=C(O)C1=C[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]2CO[C@H](O)[C@H](NS(=O)(=O)O)[C@H]2O)O1
InChIInChI=1S/C11H17NO15S2/c13-3-1-4(9(15)16)25-11(8(3)27-29(21,22)23)26-5-2-24-10(17)6(7(5)14)12-28(18,19)20/h1,3,5-8,10-14,17H,2H2,(H,15,16)(H,18,19,20)(H,21,22,23)/t3-,5-,6-,7+,8-,10+,11+/m1/s1
InChIKeyFTGJOLTTWVXHJF-ZBMKFBDZSA-N
XLogP-4.28
TPSA255.68 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500467.38
LogP ≤ 5-4.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C1=C[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]2CO[C@H](O)[C@H](NS(=O)(=O)O)[C@H]2O)O1.
What is the InChIKey of (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?
The InChIKey is FTGJOLTTWVXHJF-ZBMKFBDZSA-N. The full InChI is InChI=1S/C11H17NO15S2/c13-3-1-4(9(15)16)25-11(8(3)27-29(21,22)23)26-5-2-24-10(17)6(7(5)14)12-28(18,19)20/h1,3,5-8,10-14,17H,2H2,(H,15,16)(H,18,19,20)(H,21,22,23)/t3-,5-,6-,7+,8-,10+,11+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.38 g/mol, XLogP of -4.28, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171122924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).