2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C17H33NO11 — CID 142600837

About 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 142600837) has the molecular formula C17H33NO11 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 142600837
• Molecular Formula: C17H33NO11
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.21
• IUPAC Name: 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: NCCCCCOC1OC([C@H](O)CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C17H33NO11/c18-4-2-1-3-5-26-16-13(25)15(14(28-16)8(21)6-19)29-17-12(24)11(23)10(22)9(7-20)27-17/h8-17,19-25H,1-7,18H2/t8-,9?,10?,11?,12?,13?,14?,15?,16?,17?/m1/s1
• InChIKey: QQCRIBVWIVBJGC-IGSZPBAJSA-N
• XLogP: -4.24
• TPSA: 204.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 142600837) is 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is NCCCCCOC1OC([C@H](O)CO)C(OC2OC(CO)C(O)C(O)C2O)C1O.

What is the InChIKey of 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QQCRIBVWIVBJGC-IGSZPBAJSA-N. The full InChI is InChI=1S/C17H33NO11/c18-4-2-1-3-5-26-16-13(25)15(14(28-16)8(21)6-19)29-17-12(24)11(23)10(22)9(7-20)27-17/h8-17,19-25H,1-7,18H2/t8-,9?,10?,11?,12?,13?,14?,15?,16?,17?/m1/s1.

What are the key properties of 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 427.45 g/mol, XLogP of -4.24, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5-aminopentoxy)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 142600837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).