[3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate

C26H25N5O9 — CID 4979471

About [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate (PubChem CID 4979471) has the molecular formula C26H25N5O9 and a molecular weight of 551.51 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate
• PubChem CID: 4979471
• Molecular Formula: C26H25N5O9
• Molecular Weight: 551.51 g/mol
• Exact Mass: 551.17
• IUPAC Name: [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2nnc3cc4nc5ccccc5nc4cc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C26H25N5O9/c1-12(32)36-11-22-23(37-13(2)33)24(38-14(3)34)25(39-15(4)35)26(40-22)31-21-10-19-18(9-20(21)29-30-31)27-16-7-5-6-8-17(16)28-19/h5-10,22-26H,11H2,1-4H3
• InChIKey: LQSSIRRDWISCCN-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 170.92 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.51
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate (CID 4979471) is [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(n2nnc3cc4nc5ccccc5nc4cc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate?

The InChIKey is LQSSIRRDWISCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O9/c1-12(32)36-11-22-23(37-13(2)33)24(38-14(3)34)25(39-15(4)35)26(40-22)31-21-10-19-18(9-20(21)29-30-31)27-16-7-5-6-8-17(16)28-19/h5-10,22-26H,11H2,1-4H3.

What are the key properties of [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate has a molecular weight of 551.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 4979471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).