methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate

C25H29FN3O9PS — CID 145006961

About methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate

methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 145006961) has the molecular formula C25H29FN3O9PS and a molecular weight of 597.56 g/mol. Its IUPAC name is methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 145006961
• Molecular Formula: C25H29FN3O9PS
• Molecular Weight: 597.56 g/mol
• Exact Mass: 597.13
• IUPAC Name: methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OCC1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2ccc(C)s2)cc1
• InChI: InChI=1S/C25H29FN3O9PS/c1-14-5-10-19(40-14)16-6-8-17(9-7-16)38-39(34,28-15(2)22(32)35-4)36-13-18-21(31)25(3,26)23(37-18)29-12-11-20(30)27-24(29)33/h5-12,15,18,21,23,31H,13H2,1-4H3,(H,28,34)(H,27,30,33)/t15-,18?,21+,23+,25+,39?/m0/s1
• InChIKey: OOPPTABBHZDYDK-XXRHJAHKSA-N
• XLogP: 2.91
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	2.91
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 methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate (CID 145006961) is methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OCC1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2ccc(C)s2)cc1.

What is the InChIKey of methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is OOPPTABBHZDYDK-XXRHJAHKSA-N. The full InChI is InChI=1S/C25H29FN3O9PS/c1-14-5-10-19(40-14)16-6-8-17(9-7-16)38-39(34,28-15(2)22(32)35-4)36-13-18-21(31)25(3,26)23(37-18)29-12-11-20(30)27-24(29)33/h5-12,15,18,21,23,31H,13H2,1-4H3,(H,28,34)(H,27,30,33)/t15-,18?,21+,23+,25+,39?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate?

methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 597.56 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 145006961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).