propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate

C31H35FN3O10P — CID 123548563

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 123548563) has the molecular formula C31H35FN3O10P and a molecular weight of 659.60 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 123548563
• Molecular Formula: C31H35FN3O10P
• Molecular Weight: 659.60 g/mol
• Exact Mass: 659.20
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1cccc(C(=O)C=Cc2ccccc2)c1
• InChI: InChI=1S/C31H35FN3O10P/c1-19(2)43-28(39)20(3)34-46(41,45-23-12-8-11-22(17-23)24(36)14-13-21-9-6-5-7-10-21)42-18-25-27(38)31(4,32)29(44-25)35-16-15-26(37)33-30(35)40/h5-17,19-20,25,27,29,38H,18H2,1-4H3,(H,34,41)(H,33,37,40)
• InChIKey: AKURWNQJJOWDRW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate (CID 123548563) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1cccc(C(=O)C=Cc2ccccc2)c1.

What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is AKURWNQJJOWDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN3O10P/c1-19(2)43-28(39)20(3)34-46(41,45-23-12-8-11-22(17-23)24(36)14-13-21-9-6-5-7-10-21)42-18-25-27(38)31(4,32)29(44-25)35-16-15-26(37)33-30(35)40/h5-17,19-20,25,27,29,38H,18H2,1-4H3,(H,34,41)(H,33,37,40).

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

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 659.60 g/mol, XLogP of 3.55, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[3-(3-phenylprop-2-enoyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 123548563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).