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

C27H30FN5O6 — CID 175119167

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

3-(2-acetyloxy-4,6-dimethylphenyl)-2-[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanoic acid (PubChem CID 175119167) has the molecular formula C27H30FN5O6 and a molecular weight of 539.56 g/mol. Its IUPAC name is 3-(2-acetyloxy-4,6-dimethylphenyl)-2-[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-(2-acetyloxy-4,6-dimethylphenyl)-2-[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanoic acid
• PubChem CID: 175119167
• Molecular Formula: C27H30FN5O6
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.22
• IUPAC Name: 3-(2-acetyloxy-4,6-dimethylphenyl)-2-[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanoic acid
• SMILES: C#CC1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@H]1C(C(=O)O)C(C)(C)c1c(C)cc(C)cc1OC(C)=O
• InChI: InChI=1S/C27H30FN5O6/c1-7-27(11-34)16(10-18(39-27)33-12-30-21-22(29)31-25(28)32-23(21)33)20(24(36)37)26(5,6)19-14(3)8-13(2)9-17(19)38-15(4)35/h1,8-9,12,16,18,20,34H,10-11H2,2-6H3,(H,36,37)(H2,29,31,32)/t16-,18+,20?,27?/m0/s1
• InChIKey: GBQAEJIXVYBDET-CGNYWPHUSA-N
• XLogP: 2.67
• TPSA: 162.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 3-(2-acetyloxy-4,6-dimethylphenyl)-2-[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanoic acid?

The IUPAC name of 3-(2-acetyloxy-4,6-dimethylphenyl)-2-[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanoic acid (CID 175119167) is 3-(2-acetyloxy-4,6-dimethylphenyl)-2-[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanoic acid.

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

The canonical SMILES for 3-(2-acetyloxy-4,6-dimethylphenyl)-2-[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanoic acid is C#CC1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@H]1C(C(=O)O)C(C)(C)c1c(C)cc(C)cc1OC(C)=O.

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

The InChIKey is GBQAEJIXVYBDET-CGNYWPHUSA-N. The full InChI is InChI=1S/C27H30FN5O6/c1-7-27(11-34)16(10-18(39-27)33-12-30-21-22(29)31-25(28)32-23(21)33)20(24(36)37)26(5,6)19-14(3)8-13(2)9-17(19)38-15(4)35/h1,8-9,12,16,18,20,34H,10-11H2,2-6H3,(H,36,37)(H2,29,31,32)/t16-,18+,20?,27?/m0/s1.

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

3-(2-acetyloxy-4,6-dimethylphenyl)-2-[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanoic acid has a molecular weight of 539.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-acetyloxy-4,6-dimethylphenyl)-2-[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 175119167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).