propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C24H29FN3O8PS — CID 157084771

About propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 157084771) has the molecular formula C24H29FN3O8PS and a molecular weight of 569.55 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 157084771
• Molecular Formula: C24H29FN3O8PS
• Molecular Weight: 569.55 g/mol
• Exact Mass: 569.14
• IUPAC Name: propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: C#CC1(O)[C@@H](O)[C@@](F)(COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(N)nc1=S
• InChI: InChI=1S/C24H29FN3O8PS/c1-5-23(31)20(30)24(25,35-21(23)28-12-11-18(26)27-22(28)38)14-33-37(32,36-17-9-7-6-8-10-17)13-16(4)19(29)34-15(2)3/h1,6-12,15-16,20-21,30-31H,13-14H2,2-4H3,(H2,26,27,38)/t16-,20-,21-,23?,24-,37?/m1/s1
• InChIKey: HBTWJJFVBKOJBX-LKHQZLARSA-N
• XLogP: 2.99
• TPSA: 155.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 157084771) is propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is C#CC1(O)[C@@H](O)[C@@](F)(COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(N)nc1=S.

What is the InChIKey of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is HBTWJJFVBKOJBX-LKHQZLARSA-N. The full InChI is InChI=1S/C24H29FN3O8PS/c1-5-23(31)20(30)24(25,35-21(23)28-12-11-18(26)27-22(28)38)14-33-37(32,36-17-9-7-6-8-10-17)13-16(4)19(29)34-15(2)3/h1,6-12,15-16,20-21,30-31H,13-14H2,2-4H3,(H2,26,27,38)/t16-,20-,21-,23?,24-,37?/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 569.55 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157084771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).