[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate

C24H26F2N3O9P — CID 147734127

About [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate

[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (PubChem CID 147734127) has the molecular formula C24H26F2N3O9P and a molecular weight of 569.45 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• PubChem CID: 147734127
• Molecular Formula: C24H26F2N3O9P
• Molecular Weight: 569.45 g/mol
• Exact Mass: 569.14
• IUPAC Name: [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• SMILES: COc1ccc(OP(=O)(OC[C@]2(C(F)F)C[C@@H](O)[C@H](n3ccc(N)nc3=O)O2)Oc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C24H26F2N3O9P/c1-33-15-3-7-17(8-4-15)37-39(32,38-18-9-5-16(34-2)6-10-18)35-14-24(22(25)26)13-19(30)21(36-24)29-12-11-20(27)28-23(29)31/h3-12,19,21-22,30H,13-14H2,1-2H3,(H2,27,28,31)/t19-,21-,24+/m1/s1
• InChIKey: GZABWRAESBPDBG-ZYKOEDHHSA-N
• XLogP: 3.41
• TPSA: 153.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.45
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
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 [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The IUPAC name of [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (CID 147734127) is [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

What is the SMILES notation for [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The canonical SMILES for [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is COc1ccc(OP(=O)(OC[C@]2(C(F)F)C[C@@H](O)[C@H](n3ccc(N)nc3=O)O2)Oc2ccc(OC)cc2)cc1.

What is the InChIKey of [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The InChIKey is GZABWRAESBPDBG-ZYKOEDHHSA-N. The full InChI is InChI=1S/C24H26F2N3O9P/c1-33-15-3-7-17(8-4-15)37-39(32,38-18-9-5-16(34-2)6-10-18)35-14-24(22(25)26)13-19(30)21(36-24)29-12-11-20(27)28-23(29)31/h3-12,19,21-22,30H,13-14H2,1-2H3,(H2,27,28,31)/t19-,21-,24+/m1/s1.

What are the key properties of [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate has a molecular weight of 569.45 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is sourced from PubChem (CID 147734127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).