(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

C23H31N3O12 — CID 11249712

IUPAC(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
SMILES[N-]=[N+]=N[C@H]1[C@H](OCCCC=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H31N3O12/c24-26-25-14-19(35-11-12-6-2-1-3-7-12)18(13(10-28)36-22(14)34-9-5-4-8-27)37-23-17(31)15(29)16(30)20(38-23)21(32)33/h1-3,6-8,13-20,22-23,28-31H,4-5,9-11H2,(H,32,33)/t13-,14-,15+,16+,17-,18-,19-,20+,22-,23-/m1/s1
InChIKeyWAXYOQXSMXXZIS-FARJDIEVSA-N
MW541.51 g/mol
LogP-0.76
Rot. Bonds13

About (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

(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 (PubChem CID 11249712) has the molecular formula C23H31N3O12 and a molecular weight of 541.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11249712
Molecular FormulaC23H31N3O12
Molecular Weight541.51 g/mol
Exact Mass541.19
IUPAC Name(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
SMILES[N-]=[N+]=N[C@H]1[C@H](OCCCC=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H31N3O12/c24-26-25-14-19(35-11-12-6-2-1-3-7-12)18(13(10-28)36-22(14)34-9-5-4-8-27)37-23-17(31)15(29)16(30)20(38-23)21(32)33/h1-3,6-8,13-20,22-23,28-31H,4-5,9-11H2,(H,32,33)/t13-,14-,15+,16+,17-,18-,19-,20+,22-,23-/m1/s1
InChIKeyWAXYOQXSMXXZIS-FARJDIEVSA-N
XLogP-0.76
TPSA230.20 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[(3R,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-2-formyl-5-hydroxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 88571373
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-pent-4-enoxy-4-phenylmethoxyoxan-3-yl]oxyoxane-2-carboxylate
CID 11787437
(1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 11240319
(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
(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,6R)-3-azido-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-carboxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 156597168
(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
(2S,3R,4S,5S,6R)-5-azido-2-[(2R,3S,4R,5R,6R)-5-azido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-methyloxane-3,4-diol
CID 11535111
(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-6-[(1S,2S,3S,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxane-3,4-diol
CID 10919664
ethyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 146031172
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(1S,2R,3S,4S,5R,6S)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 23251062
(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid
CID 118462378

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [N-]=[N+]=N[C@H]1[C@H](OCCCC=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is WAXYOQXSMXXZIS-FARJDIEVSA-N. The full InChI is InChI=1S/C23H31N3O12/c24-26-25-14-19(35-11-12-6-2-1-3-7-12)18(13(10-28)36-22(14)34-9-5-4-8-27)37-23-17(31)15(29)16(30)20(38-23)21(32)33/h1-3,6-8,13-20,22-23,28-31H,4-5,9-11H2,(H,32,33)/t13-,14-,15+,16+,17-,18-,19-,20+,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.51 g/mol, XLogP of -0.76, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11249712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).