N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C14H25NO10S — CID 129034455

About N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 129034455) has the molecular formula C14H25NO10S and a molecular weight of 399.42 g/mol. Its IUPAC name is N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
• PubChem CID: 129034455
• Molecular Formula: C14H25NO10S
• Molecular Weight: 399.42 g/mol
• Exact Mass: 399.12
• IUPAC Name: N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
• SMILES: CC(=O)NC1[C@H](S)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O
• InChI: InChI=1S/C14H25NO10S/c1-4(18)15-7-9(20)12(6(3-17)24-14(7)26)25-13-11(22)10(21)8(19)5(2-16)23-13/h5-14,16-17,19-22,26H,2-3H2,1H3,(H,15,18)/t5?,6?,7?,8-,9+,10-,11?,12+,13-,14-/m0/s1
• InChIKey: QPSFZGARSLGIPD-QKLXTPJTSA-N
• XLogP: -4.32
• TPSA: 178.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	-4.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The IUPAC name of N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 129034455) is N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)NC1[C@H](S)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O.

What is the InChIKey of N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The InChIKey is QPSFZGARSLGIPD-QKLXTPJTSA-N. The full InChI is InChI=1S/C14H25NO10S/c1-4(18)15-7-9(20)12(6(3-17)24-14(7)26)25-13-11(22)10(21)8(19)5(2-16)23-13/h5-14,16-17,19-22,26H,2-3H2,1H3,(H,15,18)/t5?,6?,7?,8-,9+,10-,11?,12+,13-,14-/m0/s1.

What are the key properties of N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 399.42 g/mol, XLogP of -4.32, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 129034455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).