[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid

C29H48N5O4PS2 — CID 156642331

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid (PubChem CID 156642331) has the molecular formula C29H48N5O4PS2 and a molecular weight of 625.84 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid
• PubChem CID: 156642331
• Molecular Formula: C29H48N5O4PS2
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.29
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCSCCCCCCCCCCCCCc1cccs1
• InChI: InChI=1S/C29H48N5O4PS2/c1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)37-24-39(35,36)38-17-14-19-40-18-12-10-8-6-4-2-3-5-7-9-11-15-26-16-13-20-41-26/h13,16,20,22-23,25H,2-12,14-15,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32)/t25-/m1/s1
• InChIKey: VZMHLYOPWPKIQN-RUZDIDTESA-N
• XLogP: 7.69
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid (CID 156642331) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCSCCCCCCCCCCCCCc1cccs1.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid?

The InChIKey is VZMHLYOPWPKIQN-RUZDIDTESA-N. The full InChI is InChI=1S/C29H48N5O4PS2/c1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)37-24-39(35,36)38-17-14-19-40-18-12-10-8-6-4-2-3-5-7-9-11-15-26-16-13-20-41-26/h13,16,20,22-23,25H,2-12,14-15,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32)/t25-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid has a molecular weight of 625.84 g/mol, XLogP of 7.69, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid is sourced from PubChem (CID 156642331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).