propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C29H40FN4O11P — CID 135197768

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 135197768) has the molecular formula C29H40FN4O11P and a molecular weight of 670.63 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 135197768
• Molecular Formula: C29H40FN4O11P
• Molecular Weight: 670.63 g/mol
• Exact Mass: 670.24
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)n(COC(=O)CN3CCCC3)c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C29H40FN4O11P/c1-19(2)43-26(38)20(3)31-46(40,45-21-10-6-5-7-11-21)42-17-22-25(37)29(4,30)27(44-22)33-15-12-23(35)34(28(33)39)18-41-24(36)16-32-13-8-9-14-32/h5-7,10-12,15,19-20,22,25,27,37H,8-9,13-14,16-18H2,1-4H3,(H,31,40)/t20-,22+,25+,27+,29+,46?/m0/s1
• InChIKey: URNUAUATWGHAAJ-OSUCNABISA-N
• XLogP: 1.73
• TPSA: 176.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.63
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 135197768) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)n(COC(=O)CN3CCCC3)c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is URNUAUATWGHAAJ-OSUCNABISA-N. The full InChI is InChI=1S/C29H40FN4O11P/c1-19(2)43-26(38)20(3)31-46(40,45-21-10-6-5-7-11-21)42-17-22-25(37)29(4,30)27(44-22)33-15-12-23(35)34(28(33)39)18-41-24(36)16-32-13-8-9-14-32/h5-7,10-12,15,19-20,22,25,27,37H,8-9,13-14,16-18H2,1-4H3,(H,31,40)/t20-,22+,25+,27+,29+,46?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 670.63 g/mol, XLogP of 1.73, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-[(2-pyrrolidin-1-ylacetyl)oxymethyl]pyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135197768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).