propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H37FN3O12P — CID 155553561

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 155553561) has the molecular formula C27H37FN3O12P and a molecular weight of 645.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-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-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 155553561
• Molecular Formula: C27H37FN3O12P
• Molecular Weight: 645.57 g/mol
• Exact Mass: 645.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)OC(C)n1c(=O)ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O
• InChI: InChI=1S/C27H37FN3O12P/c1-7-38-26(36)41-18(5)31-21(32)13-14-30(25(31)35)24-27(6,28)22(33)20(42-24)15-39-44(37,43-19-11-9-8-10-12-19)29-17(4)23(34)40-16(2)3/h8-14,16-18,20,22,24,33H,7,15H2,1-6H3,(H,29,37)/t17-,18?,20+,22+,24+,27+,44-/m0/s1
• InChIKey: YVPQSXVUELVVIR-DMVCZQHMSA-N
• XLogP: 2.82
• TPSA: 182.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.57
LogP ≤ 5	2.82
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-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-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-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 155553561) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-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-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-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-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)OC(C)n1c(=O)ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O.

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

The InChIKey is YVPQSXVUELVVIR-DMVCZQHMSA-N. The full InChI is InChI=1S/C27H37FN3O12P/c1-7-38-26(36)41-18(5)31-21(32)13-14-30(25(31)35)24-27(6,28)22(33)20(42-24)15-39-44(37,43-19-11-9-8-10-12-19)29-17(4)23(34)40-16(2)3/h8-14,16-18,20,22,24,33H,7,15H2,1-6H3,(H,29,37)/t17-,18?,20+,22+,24+,27+,44-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 645.57 g/mol, XLogP of 2.82, 13 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-[3-(1-ethoxycarbonyloxyethyl)-2,4-dioxopyrimidin-1-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155553561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).