[(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate

C19H26N3O12P-2 — CID 153317731

About [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate

[(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate (PubChem CID 153317731) has the molecular formula C19H26N3O12P-2 and a molecular weight of 519.40 g/mol. Its IUPAC name is [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate
• PubChem CID: 153317731
• Molecular Formula: C19H26N3O12P-2
• Molecular Weight: 519.40 g/mol
• Exact Mass: 519.13
• IUPAC Name: [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate
• SMILES: [N-]=[N+]=NCCOCCOCCO[C@H]1OC(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C19H28N3O12P/c20-22-21-6-7-29-8-9-30-10-11-31-19-17(34-18(25)13-4-2-1-3-5-13)16(24)15(23)14(33-19)12-32-35(26,27)28/h1-5,14-17,19,23-24H,6-12H2,(H2,26,27,28)/p-2/t14?,15-,16+,17?,19+/m1/s1
• InChIKey: KRLOQLQRNBEFAV-SIQTUAQCSA-L
• XLogP: -1.14
• TPSA: 224.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	2
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate?

The IUPAC name of [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate (CID 153317731) is [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate.

What is the SMILES notation for [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate?

The canonical SMILES for [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate is [N-]=[N+]=NCCOCCOCCO[C@H]1OC(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1OC(=O)c1ccccc1.

What is the InChIKey of [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate?

The InChIKey is KRLOQLQRNBEFAV-SIQTUAQCSA-L. The full InChI is InChI=1S/C19H28N3O12P/c20-22-21-6-7-29-8-9-30-10-11-31-19-17(34-18(25)13-4-2-1-3-5-13)16(24)15(23)14(33-19)12-32-35(26,27)28/h1-5,14-17,19,23-24H,6-12H2,(H2,26,27,28)/p-2/t14?,15-,16+,17?,19+/m1/s1.

What are the key properties of [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate?

[(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate has a molecular weight of 519.40 g/mol, XLogP of -1.14, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate is sourced from PubChem (CID 153317731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).