(2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H35NO11S2 — CID 126707682

About (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 126707682) has the molecular formula C18H35NO11S2 and a molecular weight of 505.61 g/mol. Its IUPAC name is (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 126707682
• Molecular Formula: C18H35NO11S2
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.17
• IUPAC Name: (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CON(CCCSCCS)C1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)C(O)[C@@H]1O
• InChI: InChI=1S/C18H35NO11S2/c1-27-19(3-2-5-32-6-4-31)17-14(25)13(24)16(10(8-21)28-17)30-18-15(26)12(23)11(22)9(7-20)29-18/h9-18,20-26,31H,2-8H2,1H3/t9?,10?,11-,12?,13?,14-,15?,16+,17?,18-/m0/s1
• InChIKey: MJBXABLZOVFYCD-IZJUSVNQSA-N
• XLogP: -3.47
• TPSA: 181.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	8
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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 126707682) is (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CON(CCCSCCS)C1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O)C(O)[C@@H]1O.

What is the InChIKey of (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is MJBXABLZOVFYCD-IZJUSVNQSA-N. The full InChI is InChI=1S/C18H35NO11S2/c1-27-19(3-2-5-32-6-4-31)17-14(25)13(24)16(10(8-21)28-17)30-18-15(26)12(23)11(22)9(7-20)29-18/h9-18,20-26,31H,2-8H2,1H3/t9?,10?,11-,12?,13?,14-,15?,16+,17?,18-/m0/s1.

What are the key properties of (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 505.61 g/mol, XLogP of -3.47, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 126707682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).