propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

C21H33ClFN6O6P — CID 158909426

About propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 158909426) has the molecular formula C21H33ClFN6O6P and a molecular weight of 550.96 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• PubChem CID: 158909426
• Molecular Formula: C21H33ClFN6O6P
• Molecular Weight: 550.96 g/mol
• Exact Mass: 550.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• SMILES: CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)C(C)(CO)[C@H]1F
• InChI: InChI=1S/C21H33ClFN6O6P/c1-7-24-16-14-17(27-20(22)26-16)29(10-25-14)18-15(23)21(5,9-30)13(35-18)8-33-36(6,32)28-12(4)19(31)34-11(2)3/h10-13,15,18,30H,7-9H2,1-6H3,(H,28,32)(H,24,26,27)/t12-,13+,15-,18+,21?,36?/m0/s1
• InChIKey: LVHABGQXNXPLFS-QVHMMZPDSA-N
• XLogP: 2.91
• TPSA: 149.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.96
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 158909426) is propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)C(C)(CO)[C@H]1F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The InChIKey is LVHABGQXNXPLFS-QVHMMZPDSA-N. The full InChI is InChI=1S/C21H33ClFN6O6P/c1-7-24-16-14-17(27-20(22)26-16)29(10-25-14)18-15(23)21(5,9-30)13(35-18)8-33-36(6,32)28-12(4)19(31)34-11(2)3/h10-13,15,18,30H,7-9H2,1-6H3,(H,28,32)(H,24,26,27)/t12-,13+,15-,18+,21?,36?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 550.96 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 158909426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).