[(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C21H27FN4O6 — CID 136635729

About [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 136635729) has the molecular formula C21H27FN4O6 and a molecular weight of 450.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 136635729
• Molecular Formula: C21H27FN4O6
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.19
• IUPAC Name: [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: C=C[C@]1(COC(=O)C(C)C)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](F)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C21H27FN4O6/c1-7-21(8-30-19(28)10(2)3)15(31-20(29)11(4)5)13(22)18(32-21)26-9-23-14-16(26)24-12(6)25-17(14)27/h7,9-11,13,15,18H,1,8H2,2-6H3,(H,24,25,27)/t13-,15+,18-,21-/m1/s1
• InChIKey: KMUBUFXLUZUEHY-SWQHDHIYSA-N
• XLogP: 1.99
• TPSA: 125.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 136635729) is [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is C=C[C@]1(COC(=O)C(C)C)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](F)[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is KMUBUFXLUZUEHY-SWQHDHIYSA-N. The full InChI is InChI=1S/C21H27FN4O6/c1-7-21(8-30-19(28)10(2)3)15(31-20(29)11(4)5)13(22)18(32-21)26-9-23-14-16(26)24-12(6)25-17(14)27/h7,9-11,13,15,18H,1,8H2,2-6H3,(H,24,25,27)/t13-,15+,18-,21-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

[(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 450.47 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 136635729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).