(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid

C26H31N3O14S — CID 102074129

IUPAC(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCc3ccccc3)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H31N3O14S/c27-29-28-17-21(38-11-14-7-3-1-4-8-14)18(30)16(13-40-44(35,36)37)41-25(17)42-22-19(31)20(32)26(43-23(22)24(33)34)39-12-15-9-5-2-6-10-15/h1-10,16-23,25-26,30-32H,11-13H2,(H,33,34)(H,35,36,37)/t16-,17-,18+,19-,20-,21-,22+,23+,25-,26-/m1/s1
InChIKeyFMCOFJVJGZDQEN-HNRLRVFFSA-N
MW641.61 g/mol
LogP0.29
Rot. Bonds13

About (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid (PubChem CID 102074129) has the molecular formula C26H31N3O14S and a molecular weight of 641.61 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid
PubChem CID102074129
Molecular FormulaC26H31N3O14S
Molecular Weight641.61 g/mol
Exact Mass641.15
IUPAC Name(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCc3ccccc3)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H31N3O14S/c27-29-28-17-21(38-11-14-7-3-1-4-8-14)18(30)16(13-40-44(35,36)37)41-25(17)42-22-19(31)20(32)26(43-23(22)24(33)34)39-12-15-9-5-2-6-10-15/h1-10,16-23,25-26,30-32H,11-13H2,(H,33,34)(H,35,36,37)/t16-,17-,18+,19-,20-,21-,22+,23+,25-,26-/m1/s1
InChIKeyFMCOFJVJGZDQEN-HNRLRVFFSA-N
XLogP0.29
TPSA256.50 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.61
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421
(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-6-[5-[benzyl-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]amino]pentoxy]-5-hydroxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 71813280
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11627018
[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
CID 53466764
[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate
CID 102591291
(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-6-(4-oxobutoxy)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11249712
methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 90949111
(4R,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 70920316
[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 86587178
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid (CID 102074129) is (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid is [N-]=[N+]=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCc3ccccc3)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid?
The InChIKey is FMCOFJVJGZDQEN-HNRLRVFFSA-N. The full InChI is InChI=1S/C26H31N3O14S/c27-29-28-17-21(38-11-14-7-3-1-4-8-14)18(30)16(13-40-44(35,36)37)41-25(17)42-22-19(31)20(32)26(43-23(22)24(33)34)39-12-15-9-5-2-6-10-15/h1-10,16-23,25-26,30-32H,11-13H2,(H,33,34)(H,35,36,37)/t16-,17-,18+,19-,20-,21-,22+,23+,25-,26-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid has a molecular weight of 641.61 g/mol, XLogP of 0.29, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-phenylmethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 102074129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).