ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate

C22H36FN4O9PS — CID 118012774

About ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate

ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate (PubChem CID 118012774) has the molecular formula C22H36FN4O9PS and a molecular weight of 582.59 g/mol. Its IUPAC name is ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
• PubChem CID: 118012774
• Molecular Formula: C22H36FN4O9PS
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.19
• IUPAC Name: ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=S)(NC(C)C(=O)OCC)NC(C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C22H36FN4O9PS/c1-8-33-17(29)13(4)25-37(38,26-14(5)18(30)35-12(2)3)34-11-22(23)19(31)21(7,32)20(36-22)27-10-9-16(28)24-15(27)6/h9-10,12-14,19-20,31-32H,6,8,11H2,1-5,7H3,(H,24,28)(H2,25,26,38)/t13?,14?,19-,20+,21+,22+,37?/m0/s1
• InChIKey: OFDWWFKSFKNMQU-SWGWXIIJSA-N
• XLogP: 0.25
• TPSA: 167.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	5
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 ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

The IUPAC name of ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate (CID 118012774) is ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate.

What is the SMILES notation for ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

The canonical SMILES for ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate is C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=S)(NC(C)C(=O)OCC)NC(C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

The InChIKey is OFDWWFKSFKNMQU-SWGWXIIJSA-N. The full InChI is InChI=1S/C22H36FN4O9PS/c1-8-33-17(29)13(4)25-37(38,26-14(5)18(30)35-12(2)3)34-11-22(23)19(31)21(7,32)20(36-22)27-10-9-16(28)24-15(27)6/h9-10,12-14,19-20,31-32H,6,8,11H2,1-5,7H3,(H,24,28)(H2,25,26,38)/t13?,14?,19-,20+,21+,22+,37?/m0/s1.

What are the key properties of ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate has a molecular weight of 582.59 g/mol, XLogP of 0.25, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 118012774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).