(2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

C16H23FN5O8P — CID 46245217

About (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

(2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (PubChem CID 46245217) has the molecular formula C16H23FN5O8P and a molecular weight of 463.36 g/mol. Its IUPAC name is (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
• PubChem CID: 46245217
• Molecular Formula: C16H23FN5O8P
• Molecular Weight: 463.36 g/mol
• Exact Mass: 463.13
• IUPAC Name: (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
• SMILES: CCOc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)N[C@@H](C)C(=O)O)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C16H23FN5O8P/c1-4-28-13-10-12(18-6-19-13)22(7-20-10)15-16(3,17)11(23)9(30-15)5-29-31(26,27)21-8(2)14(24)25/h6-9,11,15,23H,4-5H2,1-3H3,(H,24,25)(H2,21,26,27)/t8-,9+,11+,15+,16+/m0/s1
• InChIKey: MCGKQNNZSJQNPI-IZLDVLBTSA-N
• XLogP: 0.39
• TPSA: 178.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.36
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (CID 46245217) is (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is CCOc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)N[C@@H](C)C(=O)O)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

The InChIKey is MCGKQNNZSJQNPI-IZLDVLBTSA-N. The full InChI is InChI=1S/C16H23FN5O8P/c1-4-28-13-10-12(18-6-19-13)22(7-20-10)15-16(3,17)11(23)9(30-15)5-29-31(26,27)21-8(2)14(24)25/h6-9,11,15,23H,4-5H2,1-3H3,(H,24,25)(H2,21,26,27)/t8-,9+,11+,15+,16+/m0/s1.

What are the key properties of (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

(2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid has a molecular weight of 463.36 g/mol, XLogP of 0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 46245217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).