[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate

C26H28FN5O7 — CID 166026773

About [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate

[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 166026773) has the molecular formula C26H28FN5O7 and a molecular weight of 541.54 g/mol. Its IUPAC name is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 166026773
• Molecular Formula: C26H28FN5O7
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.20
• IUPAC Name: [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
• SMILES: C#C[C@]1(COC(=O)C23CCC(CC2)CC3)O[C@@H](n2cnc3c(NC(=O)[C@H]4CCC(=O)O4)nc(F)nc32)C[C@@H]1O
• InChI: InChI=1S/C26H28FN5O7/c1-2-26(12-37-23(36)25-8-5-14(6-9-25)7-10-25)16(33)11-17(39-26)32-13-28-19-20(30-24(27)31-21(19)32)29-22(35)15-3-4-18(34)38-15/h1,13-17,33H,3-12H2,(H,29,30,31,35)/t14?,15-,16+,17-,25?,26-/m1/s1
• InChIKey: BIYHYETYAOHXOV-LVGGQZSOSA-N
• XLogP: 1.77
• TPSA: 154.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate (CID 166026773) is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate is C#C[C@]1(COC(=O)C23CCC(CC2)CC3)O[C@@H](n2cnc3c(NC(=O)[C@H]4CCC(=O)O4)nc(F)nc32)C[C@@H]1O.

What is the InChIKey of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is BIYHYETYAOHXOV-LVGGQZSOSA-N. The full InChI is InChI=1S/C26H28FN5O7/c1-2-26(12-37-23(36)25-8-5-14(6-9-25)7-10-25)16(33)11-17(39-26)32-13-28-19-20(30-24(27)31-21(19)32)29-22(35)15-3-4-18(34)38-15/h1,13-17,33H,3-12H2,(H,29,30,31,35)/t14?,15-,16+,17-,25?,26-/m1/s1.

What are the key properties of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?

[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 541.54 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 166026773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).