[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C27H30FN5O6 — CID 146347057

About [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 146347057) has the molecular formula C27H30FN5O6 and a molecular weight of 539.56 g/mol. Its IUPAC name is [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

• Compound Name: [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
• PubChem CID: 146347057
• Molecular Formula: C27H30FN5O6
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.22
• IUPAC Name: [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
• SMILES: C#CC1(CO)OC(n2cnc3c(N)nc(F)nc32)CC1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
• InChI: InChI=1S/C27H30FN5O6/c1-7-27(12-34)18(10-19(39-27)33-13-30-22-23(29)31-25(28)32-24(22)33)38-20(36)11-26(5,6)21-15(3)8-14(2)9-17(21)37-16(4)35/h1,8-9,13,18-19,34H,10-12H2,2-6H3,(H2,29,31,32)
• InChIKey: RUZHYLAQZZEELC-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 151.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The IUPAC name of [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 146347057) is [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

What is the SMILES notation for [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The canonical SMILES for [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#CC1(CO)OC(n2cnc3c(N)nc(F)nc32)CC1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O.

What is the InChIKey of [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The InChIKey is RUZHYLAQZZEELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O6/c1-7-27(12-34)18(10-19(39-27)33-13-30-22-23(29)31-25(28)32-24(22)33)38-20(36)11-26(5,6)21-15(3)8-14(2)9-17(21)37-16(4)35/h1,8-9,13,18-19,34H,10-12H2,2-6H3,(H2,29,31,32).

What are the key properties of [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 539.56 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 146347057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).