(2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H40N2O11S2 — CID 126707561

About (2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 126707561) has the molecular formula C20H40N2O11S2 and a molecular weight of 548.68 g/mol. Its IUPAC name is (2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 126707561
• Molecular Formula: C20H40N2O11S2
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.21
• IUPAC Name: (2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CON(CCCSCCSCCN)[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1O
• InChI: InChI=1S/C20H40N2O11S2/c1-30-22(4-2-5-34-7-8-35-6-3-21)19-16(28)15(27)18(12(10-24)31-19)33-20-17(29)14(26)13(25)11(9-23)32-20/h11-20,23-29H,2-10,21H2,1H3/t11?,12?,13-,14?,15?,16-,17-,18+,19+,20-/m0/s1
• InChIKey: TWHIEVRPDNOCSK-QDUAJRFZSA-N
• XLogP: -3.71
• TPSA: 207.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 126707561) is (2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CON(CCCSCCSCCN)[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1O.

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

The InChIKey is TWHIEVRPDNOCSK-QDUAJRFZSA-N. The full InChI is InChI=1S/C20H40N2O11S2/c1-30-22(4-2-5-34-7-8-35-6-3-21)19-16(28)15(27)18(12(10-24)31-19)33-20-17(29)14(26)13(25)11(9-23)32-20/h11-20,23-29H,2-10,21H2,1H3/t11?,12?,13-,14?,15?,16-,17-,18+,19+,20-/m0/s1.

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

(2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 548.68 g/mol, XLogP of -3.71, 15 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 126707561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).