N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide

C14H25NO13S — CID 59330688

About N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide

N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide (PubChem CID 59330688) has the molecular formula C14H25NO13S and a molecular weight of 447.42 g/mol. Its IUPAC name is N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide
• PubChem CID: 59330688
• Molecular Formula: C14H25NO13S
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.10
• IUPAC Name: N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide
• SMILES: CO[C@@H]1OC(CO)[C@H](OSOOO)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)C2O)C1NC(C)=O
• InChI: InChI=1S/C14H25NO13S/c1-5(17)15-8-12(25-14-10(20)9(19)6(18)4-23-14)11(26-29-28-27-21)7(3-16)24-13(8)22-2/h6-14,16,18-21H,3-4H2,1-2H3,(H,15,17)/t6-,7?,8?,9-,10?,11-,12+,13+,14-/m0/s1
• InChIKey: ABKHKGMDVSAPRM-ZWFXYYOKSA-N
• XLogP: -2.95
• TPSA: 194.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide (CID 59330688) is N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide is CO[C@@H]1OC(CO)[C@H](OSOOO)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)C2O)C1NC(C)=O.

What is the InChIKey of N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide?

The InChIKey is ABKHKGMDVSAPRM-ZWFXYYOKSA-N. The full InChI is InChI=1S/C14H25NO13S/c1-5(17)15-8-12(25-14-10(20)9(19)6(18)4-23-14)11(26-29-28-27-21)7(3-16)24-13(8)22-2/h6-14,16,18-21H,3-4H2,1-2H3,(H,15,17)/t6-,7?,8?,9-,10?,11-,12+,13+,14-/m0/s1.

What are the key properties of N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide?

N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide has a molecular weight of 447.42 g/mol, XLogP of -2.95, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R,5R)-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(trioxidanylsulfanyloxy)oxan-3-yl]acetamide is sourced from PubChem (CID 59330688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).