propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate

C25H32F2N5O8P — CID 159985429

About propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 159985429) has the molecular formula C25H32F2N5O8P and a molecular weight of 599.53 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 159985429
• Molecular Formula: C25H32F2N5O8P
• Molecular Weight: 599.53 g/mol
• Exact Mass: 599.20
• IUPAC Name: propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(F)(CF)[C@H]1O
• InChI: InChI=1S/C25H32F2N5O8P/c1-13(2)37-22(35)14(3)10-41(36,40-16-8-6-5-7-9-16)39-15(4)18-19(33)25(27,11-26)23(38-18)32-12-29-17-20(32)30-24(28)31-21(17)34/h5-9,12-15,18-19,23,33H,10-11H2,1-4H3,(H3,28,30,31,34)/t14-,15+,18-,19+,23-,25?,41?/m1/s1
• InChIKey: MZJHNMSQSFIGGC-OIJFAFFNSA-N
• XLogP: 2.90
• TPSA: 180.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.53
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 159985429) is propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(F)(CF)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is MZJHNMSQSFIGGC-OIJFAFFNSA-N. The full InChI is InChI=1S/C25H32F2N5O8P/c1-13(2)37-22(35)14(3)10-41(36,40-16-8-6-5-7-9-16)39-15(4)18-19(33)25(27,11-26)23(38-18)32-12-29-17-20(32)30-24(28)31-21(17)34/h5-9,12-15,18-19,23,33H,10-11H2,1-4H3,(H3,28,30,31,34)/t14-,15+,18-,19+,23-,25?,41?/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 599.53 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 159985429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).