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

C27H38F2N5O8P — CID 153333581

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

(1-methylpiperidin-4-yl) 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 153333581) has the molecular formula C27H38F2N5O8P and a molecular weight of 629.60 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (1-methylpiperidin-4-yl) 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 153333581
• Molecular Formula: C27H38F2N5O8P
• Molecular Weight: 629.60 g/mol
• Exact Mass: 629.24
• IUPAC Name: (1-methylpiperidin-4-yl) 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)Nc1ccn([C@@H]2O[C@H](COP(=O)(NC(C)C(=O)OC3CCN(C)CC3)Oc3ccccc3)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C27H38F2N5O8P/c1-17(2)30-22-12-15-34(26(37)31-22)25-27(28,29)23(35)21(41-25)16-39-43(38,42-20-8-6-5-7-9-20)32-18(3)24(36)40-19-10-13-33(4)14-11-19/h5-9,12,15,17-19,21,23,25,35H,10-11,13-14,16H2,1-4H3,(H,32,38)(H,30,31,37)/t18?,21-,23-,25-,43?/m1/s1
• InChIKey: NBFDNOHBJFUCJW-RGZKYMROSA-N
• XLogP: 2.78
• TPSA: 153.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.60
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1-methylpiperidin-4-yl) 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 153333581) is (1-methylpiperidin-4-yl) 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for (1-methylpiperidin-4-yl) 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)Nc1ccn([C@@H]2O[C@H](COP(=O)(NC(C)C(=O)OC3CCN(C)CC3)Oc3ccccc3)[C@@H](O)C2(F)F)c(=O)n1.

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

The InChIKey is NBFDNOHBJFUCJW-RGZKYMROSA-N. The full InChI is InChI=1S/C27H38F2N5O8P/c1-17(2)30-22-12-15-34(26(37)31-22)25-27(28,29)23(35)21(41-25)16-39-43(38,42-20-8-6-5-7-9-20)32-18(3)24(36)40-19-10-13-33(4)14-11-19/h5-9,12,15,17-19,21,23,25,35H,10-11,13-14,16H2,1-4H3,(H,32,38)(H,30,31,37)/t18?,21-,23-,25-,43?/m1/s1.

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

(1-methylpiperidin-4-yl) 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 629.60 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpiperidin-4-yl) 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 153333581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).