ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C23H25FN3O9P — CID 138738839

About ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 138738839) has the molecular formula C23H25FN3O9P and a molecular weight of 537.44 g/mol. Its IUPAC name is ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 138738839
• Molecular Formula: C23H25FN3O9P
• Molecular Weight: 537.44 g/mol
• Exact Mass: 537.13
• IUPAC Name: ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OCC1OC(n2cc(F)c(=O)[nH]c2=O)C1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C23H25FN3O9P/c1-3-33-22(30)13(2)26-37(32,36-17-10-6-8-14-7-4-5-9-15(14)17)34-12-18-19(28)21(35-18)27-11-16(24)20(29)25-23(27)31/h4-11,13,18-19,21,28H,3,12H2,1-2H3,(H,26,32)(H,25,29,31)/t13-,18?,19?,21?,37?/m0/s1
• InChIKey: IZSDWNAFHNYCRZ-PHEHQIIVSA-N
• XLogP: 1.83
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 138738839) is ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OCC1OC(n2cc(F)c(=O)[nH]c2=O)C1O)Oc1cccc2ccccc12.

What is the InChIKey of ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is IZSDWNAFHNYCRZ-PHEHQIIVSA-N. The full InChI is InChI=1S/C23H25FN3O9P/c1-3-33-22(30)13(2)26-37(32,36-17-10-6-8-14-7-4-5-9-15(14)17)34-12-18-19(28)21(35-18)27-11-16(24)20(29)25-23(27)31/h4-11,13,18-19,21,28H,3,12H2,1-2H3,(H,26,32)(H,25,29,31)/t13-,18?,19?,21?,37?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 537.44 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 138738839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).