[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate

C₃₆H₄₂ClFN₇O₁₀P₂- — CID 163456361

About [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate

[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate (PubChem CID 163456361) has the molecular formula C₃₆H₄₂ClFN₇O₁₀P₂- and a molecular weight of 849.17 g/mol. Its IUPAC name is [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate
• PubChem CID: 163456361
• Molecular Formula: C₃₆H₄₂ClFN₇O₁₀P₂-
• Molecular Weight: 849.17 g/mol
• Exact Mass: 848.21
• IUPAC Name: [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate
• SMILES: CCN(CC)CCc1ccc2ccccc2c1OP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C(F)C1O
• InChI: InChI=1S/C36H43ClFN7O10P2/c1-4-44(5-2)18-17-25-16-15-24-13-9-10-14-26(24)31(25)54-56(48,43-22(3)35(47)51-19-23-11-7-6-8-12-23)55-57(49,50)52-20-27-30(46)28(38)34(53-27)45-21-40-29-32(39)41-36(37)42-33(29)45/h6-16,21-22,27-28,30,34,46H,4-5,17-20H2,1-3H3,(H,43,48)(H,49,50)(H2,39,41,42)/p-1/t22-,27+,28?,30?,34+,56?/m0/s1
• InChIKey: BKVJGQOWMCMUJC-YPFCETLKSA-M
• XLogP: 5.11
• TPSA: 225.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.17
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate?

The IUPAC name of [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate (CID 163456361) is [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate.

What is the SMILES notation for [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate?

The canonical SMILES for [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate is CCN(CC)CCc1ccc2ccccc2c1OP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C(F)C1O.

What is the InChIKey of [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate?

The InChIKey is BKVJGQOWMCMUJC-YPFCETLKSA-M. The full InChI is InChI=1S/C36H43ClFN7O10P2/c1-4-44(5-2)18-17-25-16-15-24-13-9-10-14-26(24)31(25)54-56(48,43-22(3)35(47)51-19-23-11-7-6-8-12-23)55-57(49,50)52-20-27-30(46)28(38)34(53-27)45-21-40-29-32(39)41-36(37)42-33(29)45/h6-16,21-22,27-28,30,34,46H,4-5,17-20H2,1-3H3,(H,43,48)(H,49,50)(H2,39,41,42)/p-1/t22-,27+,28?,30?,34+,56?/m0/s1.

What are the key properties of [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate?

[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate has a molecular weight of 849.17 g/mol, XLogP of 5.11, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl [[2-[2-(diethylamino)ethyl]naphthalen-1-yl]oxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate is sourced from PubChem (CID 163456361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163456361 — identifiers, structure, computed properties (public domain)

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