[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid

C32H56N5O4PSi — CID 165160389

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid (PubChem CID 165160389) has the molecular formula C32H56N5O4PSi and a molecular weight of 633.89 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid
• PubChem CID: 165160389
• Molecular Formula: C32H56N5O4PSi
• Molecular Weight: 633.89 g/mol
• Exact Mass: 633.38
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCCCCCCCCCCCC#C[Si](C)(C)C1CCCCC1
• InChI: InChI=1S/C32H56N5O4PSi/c1-28(24-37-26-36-30-31(33)34-25-35-32(30)37)40-27-42(38,39)41-22-18-13-11-9-7-5-4-6-8-10-12-14-19-23-43(2,3)29-20-16-15-17-21-29/h25-26,28-29H,4-18,20-22,24,27H2,1-3H3,(H,38,39)(H2,33,34,35)/t28-/m1/s1
• InChIKey: PVUSSJKIOVOWDC-MUUNZHRXSA-N
• XLogP: 8.24
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.89
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid (CID 165160389) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCCCCCCCCCCCC#C[Si](C)(C)C1CCCCC1.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid?

The InChIKey is PVUSSJKIOVOWDC-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H56N5O4PSi/c1-28(24-37-26-36-30-31(33)34-25-35-32(30)37)40-27-42(38,39)41-22-18-13-11-9-7-5-4-6-8-10-12-14-19-23-43(2,3)29-20-16-15-17-21-29/h25-26,28-29H,4-18,20-22,24,27H2,1-3H3,(H,38,39)(H2,33,34,35)/t28-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid has a molecular weight of 633.89 g/mol, XLogP of 8.24, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[15-[cyclohexyl(dimethyl)silyl]pentadec-14-ynoxy]phosphinic acid is sourced from PubChem (CID 165160389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).