(3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid

C17H23FN5O11P — CID 163881098

About (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid

(3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid (PubChem CID 163881098) has the molecular formula C17H23FN5O11P and a molecular weight of 523.37 g/mol. Its IUPAC name is (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid
• PubChem CID: 163881098
• Molecular Formula: C17H23FN5O11P
• Molecular Weight: 523.37 g/mol
• Exact Mass: 523.11
• IUPAC Name: (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid
• SMILES: CCOC(=O)[C@@](CC(=O)O)(OCC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C17H23FN5O11P/c1-2-32-15(28)17(5-8(24)25,35(29,30)31)33-4-3-7-10(26)11(27)14(34-7)23-6-20-9-12(19)21-16(18)22-13(9)23/h6-7,10-11,14,26-27H,2-5H2,1H3,(H,24,25)(H2,19,21,22)(H2,29,30,31)/t7-,10-,11-,14-,17+/m1/s1
• InChIKey: PTGKXGICFBKHPI-WRLMIJCQSA-N
• XLogP: -1.51
• TPSA: 249.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.37
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid?

The IUPAC name of (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid (CID 163881098) is (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid.

What is the SMILES notation for (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid?

The canonical SMILES for (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid is CCOC(=O)[C@@](CC(=O)O)(OCC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid?

The InChIKey is PTGKXGICFBKHPI-WRLMIJCQSA-N. The full InChI is InChI=1S/C17H23FN5O11P/c1-2-32-15(28)17(5-8(24)25,35(29,30)31)33-4-3-7-10(26)11(27)14(34-7)23-6-20-9-12(19)21-16(18)22-13(9)23/h6-7,10-11,14,26-27H,2-5H2,1H3,(H,24,25)(H2,19,21,22)(H2,29,30,31)/t7-,10-,11-,14-,17+/m1/s1.

What are the key properties of (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid?

(3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid has a molecular weight of 523.37 g/mol, XLogP of -1.51, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid is sourced from PubChem (CID 163881098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).