benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate

C23H31ClFN6O12P3 — CID 163783887

About benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate

benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate (PubChem CID 163783887) has the molecular formula C23H31ClFN6O12P3 and a molecular weight of 730.90 g/mol. Its IUPAC name is benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate
• PubChem CID: 163783887
• Molecular Formula: C23H31ClFN6O12P3
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.09
• IUPAC Name: benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate
• SMILES: COP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](F)C1O)OP(=O)(OC)OP(C)(=O)N[C@@H](C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H31ClFN6O12P3/c1-13(22(33)39-10-14-8-6-5-7-9-14)30-44(4,34)42-46(36,38-3)43-45(35,37-2)40-11-15-18(32)16(25)21(41-15)31-12-27-17-19(26)28-23(24)29-20(17)31/h5-9,12-13,15-16,18,21,32H,10-11H2,1-4H3,(H,30,34)(H2,26,28,29)/t13-,15+,16+,18?,21+,44?,45?,46?/m0/s1
• InChIKey: RHLHPSXEPVQFQZ-MRYKZTESSA-N
• XLogP: 3.76
• TPSA: 234.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate (CID 163783887) is benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate is COP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](F)C1O)OP(=O)(OC)OP(C)(=O)N[C@@H](C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate?

The InChIKey is RHLHPSXEPVQFQZ-MRYKZTESSA-N. The full InChI is InChI=1S/C23H31ClFN6O12P3/c1-13(22(33)39-10-14-8-6-5-7-9-14)30-44(4,34)42-46(36,38-3)43-45(35,37-2)40-11-15-18(32)16(25)21(41-15)31-12-27-17-19(26)28-23(24)29-20(17)31/h5-9,12-13,15-16,18,21,32H,10-11H2,1-4H3,(H,30,34)(H2,26,28,29)/t13-,15+,16+,18?,21+,44?,45?,46?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate has a molecular weight of 730.90 g/mol, XLogP of 3.76, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 163783887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).