propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]amino]propanoate

C29H33F2N4O9P — CID 123533387

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]amino]propanoate (PubChem CID 123533387) has the molecular formula C29H33F2N4O9P and a molecular weight of 650.57 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-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]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-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]amino]propanoate
• PubChem CID: 123533387
• Molecular Formula: C29H33F2N4O9P
• Molecular Weight: 650.57 g/mol
• Exact Mass: 650.20
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccc(F)c2c1c1ccccc1n2C
• InChI: InChI=1S/C29H33F2N4O9P/c1-15(2)42-26(38)16(3)33-45(40,44-20-11-10-18(30)24-23(20)17-8-6-7-9-19(17)34(24)5)41-14-21-25(37)29(4,31)27(43-21)35-13-12-22(36)32-28(35)39/h6-13,15-16,21,25,27,37H,14H2,1-5H3,(H,33,40)(H,32,36,39)
• InChIKey: WZOKOXWXQFDITB-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 163.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.57
LogP ≤ 5	3.44
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 propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]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-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]amino]propanoate (CID 123533387) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]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-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]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-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccc(F)c2c1c1ccccc1n2C.

What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]amino]propanoate?

The InChIKey is WZOKOXWXQFDITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N4O9P/c1-15(2)42-26(38)16(3)33-45(40,44-20-11-10-18(30)24-23(20)17-8-6-7-9-19(17)34(24)5)41-14-21-25(37)29(4,31)27(43-21)35-13-12-22(36)32-28(35)39/h6-13,15-16,21,25,27,37H,14H2,1-5H3,(H,33,40)(H,32,36,39).

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-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]amino]propanoate has a molecular weight of 650.57 g/mol, XLogP of 3.44, 10 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-(1-fluoro-9-methylcarbazol-4-yl)oxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123533387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).