[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C27H30FN5O5 — CID 156861232

About [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 156861232) has the molecular formula C27H30FN5O5 and a molecular weight of 523.57 g/mol. Its IUPAC name is [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
• PubChem CID: 156861232
• Molecular Formula: C27H30FN5O5
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.22
• IUPAC Name: [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
• SMILES: C#C[C@@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)CC[C@H](n2cnc3c(N)nc(F)nc32)O1
• InChI: InChI=1S/C27H30FN5O5/c1-7-27(9-8-19(38-27)33-14-30-22-23(29)31-25(28)32-24(22)33)13-36-20(35)12-26(5,6)21-16(3)10-15(2)11-18(21)37-17(4)34/h1,10-11,14,19H,8-9,12-13H2,2-6H3,(H2,29,31,32)/t19-,27+/m1/s1
• InChIKey: HMSTZPBXVOTTCJ-WINIVTDRSA-N
• XLogP: 3.68
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
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 [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The IUPAC name of [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 156861232) is [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

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

The canonical SMILES for [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#C[C@@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)CC[C@H](n2cnc3c(N)nc(F)nc32)O1.

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

The InChIKey is HMSTZPBXVOTTCJ-WINIVTDRSA-N. The full InChI is InChI=1S/C27H30FN5O5/c1-7-27(9-8-19(38-27)33-14-30-22-23(29)31-25(28)32-24(22)33)13-36-20(35)12-26(5,6)21-16(3)10-15(2)11-18(21)37-17(4)34/h1,10-11,14,19H,8-9,12-13H2,2-6H3,(H2,29,31,32)/t19-,27+/m1/s1.

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

[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 523.57 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 156861232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).