propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C31H37F2N4O12P — CID 126731144

About propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126731144) has the molecular formula C31H37F2N4O12P and a molecular weight of 726.62 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 126731144
• Molecular Formula: C31H37F2N4O12P
• Molecular Weight: 726.62 g/mol
• Exact Mass: 726.21
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COc1cc(OC)c(C(=O)Nc2ccn(C3O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)C3(F)F)c(=O)n2)c(OC)c1
• InChI: InChI=1S/C31H37F2N4O12P/c1-17(2)47-28(40)18(3)36-50(42,49-19-10-8-7-9-11-19)46-16-23-26(38)31(32,33)29(48-23)37-13-12-24(35-30(37)41)34-27(39)25-21(44-5)14-20(43-4)15-22(25)45-6/h7-15,17-18,23,26,29,38H,16H2,1-6H3,(H,36,42)(H,34,35,39,41)/t18-,23-,26-,29?,50?/m1/s1
• InChIKey: CMIXYHNRZMKYTN-VGDTXKOPSA-N
• XLogP: 3.55
• TPSA: 195.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.62
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 126731144) is propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COc1cc(OC)c(C(=O)Nc2ccn(C3O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)C3(F)F)c(=O)n2)c(OC)c1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CMIXYHNRZMKYTN-VGDTXKOPSA-N. The full InChI is InChI=1S/C31H37F2N4O12P/c1-17(2)47-28(40)18(3)36-50(42,49-19-10-8-7-9-11-19)46-16-23-26(38)31(32,33)29(48-23)37-13-12-24(35-30(37)41)34-27(39)25-21(44-5)14-20(43-4)15-22(25)45-6/h7-15,17-18,23,26,29,38H,16H2,1-6H3,(H,36,42)(H,34,35,39,41)/t18-,23-,26-,29?,50?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 726.62 g/mol, XLogP of 3.55, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126731144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).