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

C21H21F2N5O6 — CID 153283010

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

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-fluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (PubChem CID 153283010) has the molecular formula C21H21F2N5O6 and a molecular weight of 477.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-fluorophenyl)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-fluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
• PubChem CID: 153283010
• Molecular Formula: C21H21F2N5O6
• Molecular Weight: 477.42 g/mol
• Exact Mass: 477.15
• IUPAC Name: [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-fluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccc(F)cc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
• InChI: InChI=1S/C21H21F2N5O6/c1-10(29)32-9-15-16(23)17(33-11(2)30)19(34-15)28-18-14(7-25-20(24)26-18)27(21(28)31)8-12-3-5-13(22)6-4-12/h3-7,15-17,19H,8-9H2,1-2H3,(H2,24,25,26)/t15-,16-,17-,19-/m1/s1
• InChIKey: PYYJJJBRKUEJFE-YWTNHNAXSA-N
• XLogP: 1.09
• TPSA: 140.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.42
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-fluorophenyl)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-fluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate (CID 153283010) is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)n(Cc3ccc(F)cc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F.

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

The InChIKey is PYYJJJBRKUEJFE-YWTNHNAXSA-N. The full InChI is InChI=1S/C21H21F2N5O6/c1-10(29)32-9-15-16(23)17(33-11(2)30)19(34-15)28-18-14(7-25-20(24)26-18)27(21(28)31)8-12-3-5-13(22)6-4-12/h3-7,15-17,19H,8-9H2,1-2H3,(H2,24,25,26)/t15-,16-,17-,19-/m1/s1.

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

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-fluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate has a molecular weight of 477.42 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-fluorophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 153283010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).