[difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid

C24H28F5N5O9P2S2 — CID 21045327

About [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid

[difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid (PubChem CID 21045327) has the molecular formula C24H28F5N5O9P2S2 and a molecular weight of 751.59 g/mol. Its IUPAC name is [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid
• PubChem CID: 21045327
• Molecular Formula: C24H28F5N5O9P2S2
• Molecular Weight: 751.59 g/mol
• Exact Mass: 751.07
• IUPAC Name: [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid
• SMILES: CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)C(F)(F)P(=O)(O)O)C2OC(c3ccccc3)OC21
• InChI: InChI=1S/C24H28F5N5O9P2S2/c1-46-10-8-30-18-15-19(33-22(32-18)47-9-7-23(25,26)27)34(12-31-15)20-17-16(42-21(43-17)13-5-3-2-4-6-13)14(41-20)11-40-45(38,39)24(28,29)44(35,36)37/h2-6,12,14,16-17,20-21H,7-11H2,1H3,(H,38,39)(H,30,32,33)(H2,35,36,37)
• InChIKey: GSPFPLYAAHGHRW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 187.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
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 [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid?

The IUPAC name of [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid (CID 21045327) is [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid.

What is the SMILES notation for [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid?

The canonical SMILES for [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid is CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)C(F)(F)P(=O)(O)O)C2OC(c3ccccc3)OC21.

What is the InChIKey of [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid?

The InChIKey is GSPFPLYAAHGHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F5N5O9P2S2/c1-46-10-8-30-18-15-19(33-22(32-18)47-9-7-23(25,26)27)34(12-31-15)20-17-16(42-21(43-17)13-5-3-2-4-6-13)14(41-20)11-40-45(38,39)24(28,29)44(35,36)37/h2-6,12,14,16-17,20-21H,7-11H2,1H3,(H,38,39)(H,30,32,33)(H2,35,36,37).

What are the key properties of [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid?

[difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid has a molecular weight of 751.59 g/mol, XLogP of 4.96, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 21045327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).