[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate

C22H24FN5O7 — CID 153283030

About [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (PubChem CID 153283030) has the molecular formula C22H24FN5O7 and a molecular weight of 489.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
• PubChem CID: 153283030
• Molecular Formula: C22H24FN5O7
• Molecular Weight: 489.46 g/mol
• Exact Mass: 489.17
• IUPAC Name: [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
• SMILES: COc1ccc(Cn2c(=O)n([C@@H]3O[C@H](COC(C)=O)[C@@H](F)[C@H]3OC(C)=O)c3nc(N)ncc32)cc1
• InChI: InChI=1S/C22H24FN5O7/c1-11(29)33-10-16-17(23)18(34-12(2)30)20(35-16)28-19-15(8-25-21(24)26-19)27(22(28)31)9-13-4-6-14(32-3)7-5-13/h4-8,16-18,20H,9-10H2,1-3H3,(H2,24,25,26)/t16-,17-,18-,20-/m1/s1
• InChIKey: AGPQBHKHRLBALJ-SOAMZJECSA-N
• XLogP: 0.96
• TPSA: 149.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.46
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (CID 153283030) is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is COc1ccc(Cn2c(=O)n([C@@H]3O[C@H](COC(C)=O)[C@@H](F)[C@H]3OC(C)=O)c3nc(N)ncc32)cc1.

What is the InChIKey of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?

The InChIKey is AGPQBHKHRLBALJ-SOAMZJECSA-N. The full InChI is InChI=1S/C22H24FN5O7/c1-11(29)33-10-16-17(23)18(34-12(2)30)20(35-16)28-19-15(8-25-21(24)26-19)27(22(28)31)9-13-4-6-14(32-3)7-5-13/h4-8,16-18,20H,9-10H2,1-3H3,(H2,24,25,26)/t16-,17-,18-,20-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate?

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate has a molecular weight of 489.46 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 153283030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).