propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C32H38FN4O12P — CID 145078899

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 145078899) has the molecular formula C32H38FN4O12P and a molecular weight of 720.64 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 145078899
• Molecular Formula: C32H38FN4O12P
• Molecular Weight: 720.64 g/mol
• Exact Mass: 720.22
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1OC(=O)CNC(=O)OCc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C32H38FN4O12P/c1-20(2)46-28(40)21(3)36-50(43,49-23-13-9-6-10-14-23)45-19-24-27(32(4,33)29(47-24)37-16-15-25(38)35-30(37)41)48-26(39)17-34-31(42)44-18-22-11-7-5-8-12-22/h5-16,20-21,24,27,29H,17-19H2,1-4H3,(H,34,42)(H,36,43)(H,35,38,41)/t21-,24+,27+,29+,32+,50-/m0/s1
• InChIKey: COYTVGHYJCINAQ-UODUFJHWSA-N
• XLogP: 3.13
• TPSA: 202.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.64
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 145078899) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1OC(=O)CNC(=O)OCc1ccccc1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is COYTVGHYJCINAQ-UODUFJHWSA-N. The full InChI is InChI=1S/C32H38FN4O12P/c1-20(2)46-28(40)21(3)36-50(43,49-23-13-9-6-10-14-23)45-19-24-27(32(4,33)29(47-24)37-16-15-25(38)35-30(37)41)48-26(39)17-34-31(42)44-18-22-11-7-5-8-12-22/h5-16,20-21,24,27,29H,17-19H2,1-4H3,(H,34,42)(H,36,43)(H,35,38,41)/t21-,24+,27+,29+,32+,50-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 720.64 g/mol, XLogP of 3.13, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 145078899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).