propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate

C27H34F2N3O8P — CID 159936661

About propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 159936661) has the molecular formula C27H34F2N3O8P and a molecular weight of 597.55 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 159936661
• Molecular Formula: C27H34F2N3O8P
• Molecular Weight: 597.55 g/mol
• Exact Mass: 597.21
• IUPAC Name: propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: Cc1nc2c(ccn2[C@@H]2O[C@H]([C@@H](C)O[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@H](O)C2(F)CF)c(=O)[nH]1
• InChI: InChI=1S/C27H34F2N3O8P/c1-15(2)37-25(35)16(3)13-41(36,40-19-9-7-6-8-10-19)39-17(4)21-22(33)27(29,14-28)26(38-21)32-12-11-20-23(32)30-18(5)31-24(20)34/h6-12,15-17,21-22,26,33H,13-14H2,1-5H3,(H,30,31,34)/t16-,17-,21-,22+,26-,27?,41-/m1/s1
• InChIKey: WXMRXXRWMRPUJY-WWECERRMSA-N
• XLogP: 4.23
• TPSA: 141.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 159936661) is propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate is Cc1nc2c(ccn2[C@@H]2O[C@H]([C@@H](C)O[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@H](O)C2(F)CF)c(=O)[nH]1.

What is the InChIKey of propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is WXMRXXRWMRPUJY-WWECERRMSA-N. The full InChI is InChI=1S/C27H34F2N3O8P/c1-15(2)37-25(35)16(3)13-41(36,40-19-9-7-6-8-10-19)39-17(4)21-22(33)27(29,14-28)26(38-21)32-12-11-20-23(32)30-18(5)31-24(20)34/h6-12,15-17,21-22,26,33H,13-14H2,1-5H3,(H,30,31,34)/t16-,17-,21-,22+,26-,27?,41-/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 597.55 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-4-fluoro-4-(fluoromethyl)-3-hydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 159936661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).