[hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid

C31H36F3N7O11P2S2 — CID 21045330

About [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid

[hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (PubChem CID 21045330) has the molecular formula C31H36F3N7O11P2S2 and a molecular weight of 865.74 g/mol. Its IUPAC name is [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
• PubChem CID: 21045330
• Molecular Formula: C31H36F3N7O11P2S2
• Molecular Weight: 865.74 g/mol
• Exact Mass: 865.13
• IUPAC Name: [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
• SMILES: CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)CP(=O)(O)O)C(OC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1
• InChI: InChI=1S/C31H36F3N7O11P2S2/c1-55-15-13-35-25-22-26(40-28(39-25)56-14-12-31(32,33)34)41(17-36-22)27-24(52-30(43)38-20-10-6-3-7-11-20)23(51-29(42)37-19-8-4-2-5-9-19)21(50-27)16-49-54(47,48)18-53(44,45)46/h2-11,17,21,23-24,27H,12-16,18H2,1H3,(H,37,42)(H,38,43)(H,47,48)(H,35,39,40)(H2,44,45,46)
• InChIKey: YRSPJJHZUOCXGQ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 245.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	865.74
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?

The IUPAC name of [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (CID 21045330) is [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.

What is the SMILES notation for [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?

The canonical SMILES for [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)CP(=O)(O)O)C(OC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1.

What is the InChIKey of [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?

The InChIKey is YRSPJJHZUOCXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O11P2S2/c1-55-15-13-35-25-22-26(40-28(39-25)56-14-12-31(32,33)34)41(17-36-22)27-24(52-30(43)38-20-10-6-3-7-11-20)23(51-29(42)37-19-8-4-2-5-9-19)21(50-27)16-49-54(47,48)18-53(44,45)46/h2-11,17,21,23-24,27H,12-16,18H2,1H3,(H,37,42)(H,38,43)(H,47,48)(H,35,39,40)(H2,44,45,46).

What are the key properties of [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?

[hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid has a molecular weight of 865.74 g/mol, XLogP of 6.11, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 21045330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).