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

C17H18FN5O6 — CID 153282955

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

[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate (PubChem CID 153282955) has the molecular formula C17H18FN5O6 and a molecular weight of 407.36 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
• PubChem CID: 153282955
• Molecular Formula: C17H18FN5O6
• Molecular Weight: 407.36 g/mol
• Exact Mass: 407.12
• IUPAC Name: [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
• SMILES: C#CCn1c(=O)n([C@@H]2O[C@H](COC(C)=O)[C@@H](F)[C@H]2OC(C)=O)c2nc(N)ncc21
• InChI: InChI=1S/C17H18FN5O6/c1-4-5-22-10-6-20-16(19)21-14(10)23(17(22)26)15-13(28-9(3)25)12(18)11(29-15)7-27-8(2)24/h1,6,11-13,15H,5,7H2,2-3H3,(H2,19,20,21)/t11-,12-,13-,15-/m1/s1
• InChIKey: JJQXKRYMVDVJQE-RGCMKSIDSA-N
• XLogP: -0.46
• TPSA: 140.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.36
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate (CID 153282955) is [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate is C#CCn1c(=O)n([C@@H]2O[C@H](COC(C)=O)[C@@H](F)[C@H]2OC(C)=O)c2nc(N)ncc21.

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

The InChIKey is JJQXKRYMVDVJQE-RGCMKSIDSA-N. The full InChI is InChI=1S/C17H18FN5O6/c1-4-5-22-10-6-20-16(19)21-14(10)23(17(22)26)15-13(28-9(3)25)12(18)11(29-15)7-27-8(2)24/h1,6,11-13,15H,5,7H2,2-3H3,(H2,19,20,21)/t11-,12-,13-,15-/m1/s1.

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

[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate has a molecular weight of 407.36 g/mol, XLogP of -0.46, 5 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-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 153282955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).