propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C31H37F2N4O8P — CID 142303948

About propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 142303948) has the molecular formula C31H37F2N4O8P and a molecular weight of 662.63 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 142303948
• Molecular Formula: C31H37F2N4O8P
• Molecular Weight: 662.63 g/mol
• Exact Mass: 662.23
• IUPAC Name: propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1C2(C)O[C@@H](n3cc(F)c(N)nc3=O)C(F)C12COCc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C31H37F2N4O8P/c1-19(2)43-28(38)20(3)36-46(40,45-22-13-9-6-10-14-22)42-17-24-30(4)31(24,18-41-16-21-11-7-5-8-12-21)25(33)27(44-30)37-15-23(32)26(34)35-29(37)39/h5-15,19-20,24-25,27H,16-18H2,1-4H3,(H,36,40)(H2,34,35,39)/t20-,24-,25?,27+,30?,31?,46?/m0/s1
• InChIKey: QYBKTDPTXRZNFP-DPUNDCKWSA-N
• XLogP: 4.56
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.63
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 142303948) is propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1C2(C)O[C@@H](n3cc(F)c(N)nc3=O)C(F)C12COCc1ccccc1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QYBKTDPTXRZNFP-DPUNDCKWSA-N. The full InChI is InChI=1S/C31H37F2N4O8P/c1-19(2)43-28(38)20(3)36-46(40,45-22-13-9-6-10-14-22)42-17-24-30(4)31(24,18-41-16-21-11-7-5-8-12-21)25(33)27(44-30)37-15-23(32)26(34)35-29(37)39/h5-15,19-20,24-25,27H,16-18H2,1-4H3,(H,36,40)(H2,34,35,39)/t20-,24-,25?,27+,30?,31?,46?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 662.63 g/mol, XLogP of 4.56, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(3R,6S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-1-methyl-5-(phenylmethoxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 142303948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).