benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate

C29H42F2N5O9P — CID 166880677

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

benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate (PubChem CID 166880677) has the molecular formula C29H42F2N5O9P and a molecular weight of 673.65 g/mol. Its IUPAC name is benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate
• PubChem CID: 166880677
• Molecular Formula: C29H42F2N5O9P
• Molecular Weight: 673.65 g/mol
• Exact Mass: 673.27
• IUPAC Name: benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate
• SMILES: CC(C)Nc1ccn([C@@H]2O[C@H](COP(=O)(NC(C)C(=O)OCc3ccccc3)OCCCN3CCOCC3)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C29H42F2N5O9P/c1-20(2)32-24-10-12-36(28(39)33-24)27-29(30,31)25(37)23(45-27)19-44-46(40,43-15-7-11-35-13-16-41-17-14-35)34-21(3)26(38)42-18-22-8-5-4-6-9-22/h4-6,8-10,12,20-21,23,25,27,37H,7,11,13-19H2,1-3H3,(H,34,40)(H,32,33,39)/t21?,23-,25-,27-,46?/m1/s1
• InChIKey: UTLJCMGXYFPMHP-YLODYFPISA-N
• XLogP: 2.54
• TPSA: 162.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.65
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate (CID 166880677) is benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate is CC(C)Nc1ccn([C@@H]2O[C@H](COP(=O)(NC(C)C(=O)OCc3ccccc3)OCCCN3CCOCC3)[C@@H](O)C2(F)F)c(=O)n1.

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

The InChIKey is UTLJCMGXYFPMHP-YLODYFPISA-N. The full InChI is InChI=1S/C29H42F2N5O9P/c1-20(2)32-24-10-12-36(28(39)33-24)27-29(30,31)25(37)23(45-27)19-44-46(40,43-15-7-11-35-13-16-41-17-14-35)34-21(3)26(38)42-18-22-8-5-4-6-9-22/h4-6,8-10,12,20-21,23,25,27,37H,7,11,13-19H2,1-3H3,(H,34,40)(H,32,33,39)/t21?,23-,25-,27-,46?/m1/s1.

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

benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate has a molecular weight of 673.65 g/mol, XLogP of 2.54, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166880677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).