N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

C22H33N3O10S — CID 24776265

IUPACN-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)Nc3ccccc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C22H33N3O10S/c1-10(28)23-15-17(30)19(13(9-27)34-20(15)32-2)35-21-18(31)14(16(29)12(8-26)33-21)25-22(36)24-11-6-4-3-5-7-11/h3-7,12-21,26-27,29-31H,8-9H2,1-2H3,(H,23,28)(H2,24,25,36)/t12-,13-,14+,15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyJPGWVZHKXOGIBY-WCXBJNHRSA-N
MW531.58 g/mol
LogP-2.61
Rot. Bonds8

About N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide (PubChem CID 24776265) has the molecular formula C22H33N3O10S and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
PubChem CID24776265
Molecular FormulaC22H33N3O10S
Molecular Weight531.58 g/mol
Exact Mass531.19
IUPAC NameN-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)Nc3ccccc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C22H33N3O10S/c1-10(28)23-15-17(30)19(13(9-27)34-20(15)32-2)35-21-18(31)14(16(29)12(8-26)33-21)25-22(36)24-11-6-4-3-5-7-11/h3-7,12-21,26-27,29-31H,8-9H2,1-2H3,(H,23,28)(H2,24,25,36)/t12-,13-,14+,15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyJPGWVZHKXOGIBY-WCXBJNHRSA-N
XLogP-2.61
TPSA191.23 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 5-2.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide (CID 24776265) is N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide is CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)Nc3ccccc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The InChIKey is JPGWVZHKXOGIBY-WCXBJNHRSA-N. The full InChI is InChI=1S/C22H33N3O10S/c1-10(28)23-15-17(30)19(13(9-27)34-20(15)32-2)35-21-18(31)14(16(29)12(8-26)33-21)25-22(36)24-11-6-4-3-5-7-11/h3-7,12-21,26-27,29-31H,8-9H2,1-2H3,(H,23,28)(H2,24,25,36)/t12-,13-,14+,15-,16+,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide has a molecular weight of 531.58 g/mol, XLogP of -2.61, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(phenylcarbamothioylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 24776265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).