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

C33H40FN4O13P — CID 152949079

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[3-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 152949079) has the molecular formula C33H40FN4O13P and a molecular weight of 750.67 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[3-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[3-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 152949079
• Molecular Formula: C33H40FN4O13P
• Molecular Weight: 750.67 g/mol
• Exact Mass: 750.23
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[3-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)N[C@@H](C(=O)OCn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O)c1ccccc1
• InChI: InChI=1S/C33H40FN4O13P/c1-20(2)49-28(41)21(3)36-52(45,51-23-14-10-7-11-15-23)48-18-24-27(40)33(4,34)30(50-24)37-17-16-25(39)38(32(37)44)19-47-29(42)26(35-31(43)46-5)22-12-8-6-9-13-22/h6-17,20-21,24,26-27,30,40H,18-19H2,1-5H3,(H,35,43)(H,36,45)/t21-,24+,26+,27+,30+,33+,52?/m0/s1
• InChIKey: UOIMCSKTJNSREG-ORPADGPOSA-N
• XLogP: 2.73
• TPSA: 211.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.67
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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)-4-fluoro-3-hydroxy-5-[3-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[3-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 152949079) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[3-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[3-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)N[C@@H](C(=O)OCn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O)c1ccccc1.

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

The InChIKey is UOIMCSKTJNSREG-ORPADGPOSA-N. The full InChI is InChI=1S/C33H40FN4O13P/c1-20(2)49-28(41)21(3)36-52(45,51-23-14-10-7-11-15-23)48-18-24-27(40)33(4,34)30(50-24)37-17-16-25(39)38(32(37)44)19-47-29(42)26(35-31(43)46-5)22-12-8-6-9-13-22/h6-17,20-21,24,26-27,30,40H,18-19H2,1-5H3,(H,35,43)(H,36,45)/t21-,24+,26+,27+,30+,33+,52?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[3-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 750.67 g/mol, XLogP of 2.73, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[3-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 152949079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).