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

C24H33FN3O9PS — CID 134135771

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate (PubChem CID 134135771) has the molecular formula C24H33FN3O9PS and a molecular weight of 589.58 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 134135771
• Molecular Formula: C24H33FN3O9PS
• Molecular Weight: 589.58 g/mol
• Exact Mass: 589.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
• SMILES: CSCC[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](C)(F)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)C
• InChI: InChI=1S/C24H33FN3O9PS/c1-15(2)35-21(31)17(11-13-39-4)27-38(33,37-16-8-6-5-7-9-16)34-14-18-20(30)24(3,25)22(36-18)28-12-10-19(29)26-23(28)32/h5-10,12,15,17-18,20,22,30H,11,13-14H2,1-4H3,(H,27,33)(H,26,29,32)/t17-,18+,20+,22+,24-,38?/m0/s1
• InChIKey: CBESXCMIHYCUGY-BQOCLACUSA-N
• XLogP: 2.39
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
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-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate (CID 134135771) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](C)(F)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)C.

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

The InChIKey is CBESXCMIHYCUGY-BQOCLACUSA-N. The full InChI is InChI=1S/C24H33FN3O9PS/c1-15(2)35-21(31)17(11-13-39-4)27-38(33,37-16-8-6-5-7-9-16)34-14-18-20(30)24(3,25)22(36-18)28-12-10-19(29)26-23(28)32/h5-10,12,15,17-18,20,22,30H,11,13-14H2,1-4H3,(H,27,33)(H,26,29,32)/t17-,18+,20+,22+,24-,38?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate has a molecular weight of 589.58 g/mol, XLogP of 2.39, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 134135771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).