(2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol

C15H29NO11 — CID 122383720

About (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol

(2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 122383720) has the molecular formula C15H29NO11 and a molecular weight of 399.39 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 122383720
• Molecular Formula: C15H29NO11
• Molecular Weight: 399.39 g/mol
• Exact Mass: 399.17
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: NCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C15H29NO11/c16-2-1-3-24-14-11(23)13(8(20)7(5-18)25-14)27-15-10(22)9(21)12(26-15)6(19)4-17/h6-15,17-23H,1-5,16H2/t6-,7-,8-,9-,10-,11+,12+,13+,14-,15-/m1/s1
• InChIKey: KXLCFZPGUHCTPV-MBIFVBOISA-N
• XLogP: -5.02
• TPSA: 204.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	399.39
LogP ≤ 5	-5.02
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 (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 122383720) is (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol is NCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is KXLCFZPGUHCTPV-MBIFVBOISA-N. The full InChI is InChI=1S/C15H29NO11/c16-2-1-3-24-14-11(23)13(8(20)7(5-18)25-14)27-15-10(22)9(21)12(26-15)6(19)4-17/h6-15,17-23H,1-5,16H2/t6-,7-,8-,9-,10-,11+,12+,13+,14-,15-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

(2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 399.39 g/mol, XLogP of -5.02, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(3-aminopropoxy)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 122383720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).