[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate

C23H24FN6O7P — CID 138552775

About [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate

[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate (PubChem CID 138552775) has the molecular formula C23H24FN6O7P and a molecular weight of 546.45 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
• PubChem CID: 138552775
• Molecular Formula: C23H24FN6O7P
• Molecular Weight: 546.45 g/mol
• Exact Mass: 546.14
• IUPAC Name: [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
• SMILES: C=CCOP(=O)(OCCC#N)OC1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
• InChI: InChI=1S/C23H24FN6O7P/c1-2-10-34-38(33,35-11-6-9-25)37-19-16(12-31)36-23(17(19)24)30-14-28-18-20(26-13-27-21(18)30)29-22(32)15-7-4-3-5-8-15/h2-5,7-8,13-14,16-17,19,23,31H,1,6,10-12H2,(H,26,27,29,32)/t16-,17-,19?,23-,38?/m1/s1
• InChIKey: NNFFYTCDVGPMCE-ZUGJRAIZSA-N
• XLogP: 2.93
• TPSA: 170.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

The IUPAC name of [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate (CID 138552775) is [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate.

What is the SMILES notation for [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

The canonical SMILES for [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate is C=CCOP(=O)(OCCC#N)OC1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.

What is the InChIKey of [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

The InChIKey is NNFFYTCDVGPMCE-ZUGJRAIZSA-N. The full InChI is InChI=1S/C23H24FN6O7P/c1-2-10-34-38(33,35-11-6-9-25)37-19-16(12-31)36-23(17(19)24)30-14-28-18-20(26-13-27-21(18)30)29-22(32)15-7-4-3-5-8-15/h2-5,7-8,13-14,16-17,19,23,31H,1,6,10-12H2,(H,26,27,29,32)/t16-,17-,19?,23-,38?/m1/s1.

What are the key properties of [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate has a molecular weight of 546.45 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate is sourced from PubChem (CID 138552775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).