(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H35NO10 — CID 70993071

About (2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70993071) has the molecular formula C18H35NO10 and a molecular weight of 425.48 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 70993071
• Molecular Formula: C18H35NO10
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.23
• IUPAC Name: (2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1[C@H](OCCCCCN)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O
• InChI: InChI=1S/C18H35NO10/c1-9-12(22)16(11(8-21)28-17(9)26-6-4-2-3-5-19)29-18-15(25)14(24)13(23)10(7-20)27-18/h9-18,20-25H,2-8,19H2,1H3/t9?,10?,11?,12-,13+,14+,15?,16-,17-,18+/m1/s1
• InChIKey: QPCMKEHCTIAYHL-HWMVAEFYSA-N
• XLogP: -2.97
• TPSA: 184.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70993071) is (2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1[C@H](OCCCCCN)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O.

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

The InChIKey is QPCMKEHCTIAYHL-HWMVAEFYSA-N. The full InChI is InChI=1S/C18H35NO10/c1-9-12(22)16(11(8-21)28-17(9)26-6-4-2-3-5-19)29-18-15(25)14(24)13(23)10(7-20)27-18/h9-18,20-25H,2-8,19H2,1H3/t9?,10?,11?,12-,13+,14+,15?,16-,17-,18+/m1/s1.

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

(2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 425.48 g/mol, XLogP of -2.97, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70993071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).