[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid

C31H48N5O4PS2 — CID 167219831

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid (PubChem CID 167219831) has the molecular formula C31H48N5O4PS2 and a molecular weight of 649.86 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid
• PubChem CID: 167219831
• Molecular Formula: C31H48N5O4PS2
• Molecular Weight: 649.86 g/mol
• Exact Mass: 649.29
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCSCCCCCCCCCC#CS(C)(C)c1ccccc1
• InChI: InChI=1S/C31H48N5O4PS2/c1-27(23-36-25-35-29-30(32)33-24-34-31(29)36)39-26-41(37,38)40-19-16-21-42-20-14-9-7-5-4-6-8-10-15-22-43(2,3)28-17-12-11-13-18-28/h11-13,17-18,24-25,27H,4-10,14,16,19-21,23,26H2,1-3H3,(H,37,38)(H2,32,33,34)/t27-/m1/s1
• InChIKey: UAHVJGDBNXRZAH-HHHXNRCGSA-N
• XLogP: 7.30
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.86
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid (CID 167219831) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCSCCCCCCCCCC#CS(C)(C)c1ccccc1.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid?

The InChIKey is UAHVJGDBNXRZAH-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H48N5O4PS2/c1-27(23-36-25-35-29-30(32)33-24-34-31(29)36)39-26-41(37,38)40-19-16-21-42-20-14-9-7-5-4-6-8-10-15-22-43(2,3)28-17-12-11-13-18-28/h11-13,17-18,24-25,27H,4-10,14,16,19-21,23,26H2,1-3H3,(H,37,38)(H2,32,33,34)/t27-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid has a molecular weight of 649.86 g/mol, XLogP of 7.30, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[dimethyl(phenyl)-λ4-sulfanyl]undec-10-ynylsulfanyl]propoxy]phosphinic acid is sourced from PubChem (CID 167219831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).