(3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

C15H21NO20S3 — CID 90741927

IUPAC(3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
SMILESO=C(C#C[C@@H]1CC(COS(=O)(=O)O)O[C@@H](O[C@H]2C(C(=O)O)OCC(OS(=O)(=O)O)[C@@H]2O)C1NS(=O)(=O)O)OO
InChIInChI=1S/C15H21NO20S3/c17-9(35-21)2-1-6-3-7(4-32-38(25,26)27)33-15(10(6)16-37(22,23)24)34-12-11(18)8(36-39(28,29)30)5-31-13(12)14(19)20/h6-8,10-13,15-16,18,21H,3-5H2,(H,19,20)(H,22,23,24)(H,25,26,27)(H,28,29,30)/t6-,7?,8?,10?,11+,12-,13?,15+/m1/s1
InChIKeyFTTASYKPTYYALY-MRSDHDBQSA-N
MW631.52 g/mol
LogP-4.26
Rot. Bonds10

About (3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

(3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 90741927) has the molecular formula C15H21NO20S3 and a molecular weight of 631.52 g/mol. Its IUPAC name is (3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
PubChem CID90741927
Molecular FormulaC15H21NO20S3
Molecular Weight631.52 g/mol
Exact Mass630.98
IUPAC Name(3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
SMILESO=C(C#C[C@@H]1CC(COS(=O)(=O)O)O[C@@H](O[C@H]2C(C(=O)O)OCC(OS(=O)(=O)O)[C@@H]2O)C1NS(=O)(=O)O)OO
InChIInChI=1S/C15H21NO20S3/c17-9(35-21)2-1-6-3-7(4-32-38(25,26)27)33-15(10(6)16-37(22,23)24)34-12-11(18)8(36-39(28,29)30)5-31-13(12)14(19)20/h6-8,10-13,15-16,18,21H,3-5H2,(H,19,20)(H,22,23,24)(H,25,26,27)(H,28,29,30)/t6-,7?,8?,10?,11+,12-,13?,15+/m1/s1
InChIKeyFTTASYKPTYYALY-MRSDHDBQSA-N
XLogP-4.26
TPSA325.35 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.52
LogP ≤ 5-4.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (CID 90741927) is (3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is O=C(C#C[C@@H]1CC(COS(=O)(=O)O)O[C@@H](O[C@H]2C(C(=O)O)OCC(OS(=O)(=O)O)[C@@H]2O)C1NS(=O)(=O)O)OO.
What is the InChIKey of (3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?
The InChIKey is FTTASYKPTYYALY-MRSDHDBQSA-N. The full InChI is InChI=1S/C15H21NO20S3/c17-9(35-21)2-1-6-3-7(4-32-38(25,26)27)33-15(10(6)16-37(22,23)24)34-12-11(18)8(36-39(28,29)30)5-31-13(12)14(19)20/h6-8,10-13,15-16,18,21H,3-5H2,(H,19,20)(H,22,23,24)(H,25,26,27)(H,28,29,30)/t6-,7?,8?,10?,11+,12-,13?,15+/m1/s1.
What are the key properties of (3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?
(3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 631.52 g/mol, XLogP of -4.26, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 90741927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).