propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate

C27H32BrFN3O9P — CID 123717948

About propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 123717948) has the molecular formula C27H32BrFN3O9P and a molecular weight of 672.44 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123717948
• Molecular Formula: C27H32BrFN3O9P
• Molecular Weight: 672.44 g/mol
• Exact Mass: 671.10
• IUPAC Name: propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2cc(Br)c(=O)[nH]c2=O)C(C)C1(O)CF)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C27H32BrFN3O9P/c1-15(2)39-25(34)17(4)31-42(37,41-20-10-9-18-7-5-6-8-19(18)11-20)38-13-22-27(36,14-29)16(3)24(40-22)32-12-21(28)23(33)30-26(32)35/h5-12,15-17,22,24,36H,13-14H2,1-4H3,(H,31,37)(H,30,33,35)
• InChIKey: NUBIYASVUUQDTB-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.44
LogP ≤ 5	3.82
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 propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 123717948) is propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2cc(Br)c(=O)[nH]c2=O)C(C)C1(O)CF)Oc1ccc2ccccc2c1.

What is the InChIKey of propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The InChIKey is NUBIYASVUUQDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrFN3O9P/c1-15(2)39-25(34)17(4)31-42(37,41-20-10-9-18-7-5-6-8-19(18)11-20)38-13-22-27(36,14-29)16(3)24(40-22)32-12-21(28)23(33)30-26(32)35/h5-12,15-17,22,24,36H,13-14H2,1-4H3,(H,31,37)(H,30,33,35).

What are the key properties of propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 672.44 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123717948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).