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

C20H32FN6O6P — CID 158024887

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

propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 158024887) has the molecular formula C20H32FN6O6P and a molecular weight of 502.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• PubChem CID: 158024887
• Molecular Formula: C20H32FN6O6P
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• SMILES: Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@](C)(CO)C3F)c2n1
• InChI: InChI=1S/C20H32FN6O6P/c1-10(2)32-19(29)11(3)26-34(6,30)31-7-13-20(5,8-28)15(21)18(33-13)27-9-23-14-16(22)24-12(4)25-17(14)27/h9-11,13,15,18,28H,7-8H2,1-6H3,(H,26,30)(H2,22,24,25)/t11-,13+,15?,18+,20-,34?/m0/s1
• InChIKey: QWORQWVGSQBJAD-HMQKJZGGSA-N
• XLogP: 1.72
• TPSA: 163.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	1.72
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,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 158024887) is propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-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,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@](C)(CO)C3F)c2n1.

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

The InChIKey is QWORQWVGSQBJAD-HMQKJZGGSA-N. The full InChI is InChI=1S/C20H32FN6O6P/c1-10(2)32-19(29)11(3)26-34(6,30)31-7-13-20(5,8-28)15(21)18(33-13)27-9-23-14-16(22)24-12(4)25-17(14)27/h9-11,13,15,18,28H,7-8H2,1-6H3,(H,26,30)(H2,22,24,25)/t11-,13+,15?,18+,20-,34?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 502.48 g/mol, XLogP of 1.72, 9 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,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 158024887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).