[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate

C24H26F2N3O10P — CID 118302527

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (PubChem CID 118302527) has the molecular formula C24H26F2N3O10P and a molecular weight of 585.45 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• PubChem CID: 118302527
• Molecular Formula: C24H26F2N3O10P
• Molecular Weight: 585.45 g/mol
• Exact Mass: 585.13
• IUPAC Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• SMILES: COc1ccc(OP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3ccc(N)nc3=O)[C@@H](O)[C@@H]2O)Oc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C24H26F2N3O10P/c1-34-14-3-7-16(8-4-14)38-40(33,39-17-9-5-15(35-2)6-10-17)36-13-24(22(25)26)20(31)19(30)21(37-24)29-12-11-18(27)28-23(29)32/h3-12,19-22,30-31H,13H2,1-2H3,(H2,27,28,32)/t19-,20-,21+,24+/m0/s1
• InChIKey: NYNQNXMLKUCZQL-VMIIQTFKSA-N
• XLogP: 2.38
• TPSA: 173.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.45
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (CID 118302527) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is COc1ccc(OP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3ccc(N)nc3=O)[C@@H](O)[C@@H]2O)Oc2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The InChIKey is NYNQNXMLKUCZQL-VMIIQTFKSA-N. The full InChI is InChI=1S/C24H26F2N3O10P/c1-34-14-3-7-16(8-4-14)38-40(33,39-17-9-5-15(35-2)6-10-17)36-13-24(22(25)26)20(31)19(30)21(37-24)29-12-11-18(27)28-23(29)32/h3-12,19-22,30-31H,13H2,1-2H3,(H2,27,28,32)/t19-,20-,21+,24+/m0/s1.

What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate has a molecular weight of 585.45 g/mol, XLogP of 2.38, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is sourced from PubChem (CID 118302527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).