propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate

C24H31FN3O9P — CID 90178546

About propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 90178546) has the molecular formula C24H31FN3O9P and a molecular weight of 555.50 g/mol. Its IUPAC name is propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90178546
• Molecular Formula: C24H31FN3O9P
• Molecular Weight: 555.50 g/mol
• Exact Mass: 555.18
• IUPAC Name: propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)C(O[C@@H]1CC[C@H](n2cc(F)c(=O)[nH]c2=O)C1)P(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1
• InChI: InChI=1S/C24H31FN3O9P/c1-14(2)35-21(30)15(3)27-38(33,37-17-8-6-5-7-9-17)23(22(31)34-4)36-18-11-10-16(12-18)28-13-19(25)20(29)26-24(28)32/h5-9,13-16,18,23H,10-12H2,1-4H3,(H,27,33)(H,26,29,32)/t15?,16-,18+,23?,38?/m0/s1
• InChIKey: UXIWRZJHGWYRNM-ICAXICKYSA-N
• XLogP: 2.49
• TPSA: 155.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
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-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate (CID 90178546) is propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate is COC(=O)C(O[C@@H]1CC[C@H](n2cc(F)c(=O)[nH]c2=O)C1)P(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UXIWRZJHGWYRNM-ICAXICKYSA-N. The full InChI is InChI=1S/C24H31FN3O9P/c1-14(2)35-21(30)15(3)27-38(33,37-17-8-6-5-7-9-17)23(22(31)34-4)36-18-11-10-16(12-18)28-13-19(25)20(29)26-24(28)32/h5-9,13-16,18,23H,10-12H2,1-4H3,(H,27,33)(H,26,29,32)/t15?,16-,18+,23?,38?/m0/s1.

What are the key properties of propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 555.50 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90178546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).