ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H27FN5O7PS — CID 163416032

About ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 163416032) has the molecular formula C23H27FN5O7PS and a molecular weight of 567.54 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 163416032
• Molecular Formula: C23H27FN5O7PS
• Molecular Weight: 567.54 g/mol
• Exact Mass: 567.14
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=N[C@]1(COP(=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C23H27FN5O7PS/c1-4-33-22(31)13(2)29-37(32,36-14-8-6-5-7-9-14)34-11-23(26-3)20(30)16(24)18(35-23)15-10-38-19-17(15)27-12-28-21(19)25/h5-10,12-13,16,18,20,30H,3-4,11H2,1-2H3,(H,29,32)(H2,25,27,28)/t13-,16-,18-,20-,23+,37?/m0/s1
• InChIKey: AEMQYFUEEIUFAF-KTPQNGOPSA-N
• XLogP: 3.19
• TPSA: 167.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 163416032) is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=N[C@]1(COP(=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is AEMQYFUEEIUFAF-KTPQNGOPSA-N. The full InChI is InChI=1S/C23H27FN5O7PS/c1-4-33-22(31)13(2)29-37(32,36-14-8-6-5-7-9-14)34-11-23(26-3)20(30)16(24)18(35-23)15-10-38-19-17(15)27-12-28-21(19)25/h5-10,12-13,16,18,20,30H,3-4,11H2,1-2H3,(H,29,32)(H2,25,27,28)/t13-,16-,18-,20-,23+,37?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 567.54 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163416032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).