[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid

C29H47N6O5P — CID 156642390

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid (PubChem CID 156642390) has the molecular formula C29H47N6O5P and a molecular weight of 590.71 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid
• PubChem CID: 156642390
• Molecular Formula: C29H47N6O5P
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.33
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCc1cccnc1
• InChI: InChI=1S/C29H47N6O5P/c1-25(21-35-23-34-27-28(30)32-22-33-29(27)35)39-24-41(36,37)40-19-13-18-38-17-11-9-7-5-3-2-4-6-8-10-14-26-15-12-16-31-20-26/h12,15-16,20,22-23,25H,2-11,13-14,17-19,21,24H2,1H3,(H,36,37)(H2,30,32,33)/t25-/m1/s1
• InChIKey: QFECUSKMHQIOBG-RUZDIDTESA-N
• XLogP: 5.92
• TPSA: 147.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	5.92
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-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid (CID 156642390) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCc1cccnc1.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid?

The InChIKey is QFECUSKMHQIOBG-RUZDIDTESA-N. The full InChI is InChI=1S/C29H47N6O5P/c1-25(21-35-23-34-27-28(30)32-22-33-29(27)35)39-24-41(36,37)40-19-13-18-38-17-11-9-7-5-3-2-4-6-8-10-14-26-15-12-16-31-20-26/h12,15-16,20,22-23,25H,2-11,13-14,17-19,21,24H2,1H3,(H,36,37)(H2,30,32,33)/t25-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid has a molecular weight of 590.71 g/mol, XLogP of 5.92, 23 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-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid is sourced from PubChem (CID 156642390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).