(3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol

C31H60N8O9 — CID 130187895

About (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol

(3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol (PubChem CID 130187895) has the molecular formula C31H60N8O9 and a molecular weight of 688.87 g/mol. Its IUPAC name is (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol
• PubChem CID: 130187895
• Molecular Formula: C31H60N8O9
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.45
• IUPAC Name: (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol
• SMILES: CCCCCCCCCCCCCCCCOCC(CO[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1N)O[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1N
• InChI: InChI=1S/C31H60N8O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-44-19-21(46-31-25(33)29(43)27(41)23(48-31)18-37-39-35)20-45-30-24(32)28(42)26(40)22(47-30)17-36-38-34/h21-31,40-43H,2-20,32-33H2,1H3/t21?,22?,23?,24?,25?,26-,27-,28-,29-,30-,31-/m1/s1
• InChIKey: LLDQWIPWXALCNS-WYUKKMHNSA-N
• XLogP: 3.05
• TPSA: 276.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol?

The IUPAC name of (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol (CID 130187895) is (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol.

What is the SMILES notation for (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol?

The canonical SMILES for (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol is CCCCCCCCCCCCCCCCOCC(CO[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1N)O[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1N.

What is the InChIKey of (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol?

The InChIKey is LLDQWIPWXALCNS-WYUKKMHNSA-N. The full InChI is InChI=1S/C31H60N8O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-44-19-21(46-31-25(33)29(43)27(41)23(48-31)18-37-39-35)20-45-30-24(32)28(42)26(40)22(47-30)17-36-38-34/h21-31,40-43H,2-20,32-33H2,1H3/t21?,22?,23?,24?,25?,26-,27-,28-,29-,30-,31-/m1/s1.

What are the key properties of (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol?

(3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol has a molecular weight of 688.87 g/mol, XLogP of 3.05, 26 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-5-amino-6-[2-[(2R,4R,5S)-3-amino-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hexadecoxypropoxy]-2-(azidomethyl)oxane-3,4-diol is sourced from PubChem (CID 130187895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).