[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid

C31H56N5O4PS2 — CID 167219840

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid (PubChem CID 167219840) has the molecular formula C31H56N5O4PS2 and a molecular weight of 657.93 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid
• PubChem CID: 167219840
• Molecular Formula: C31H56N5O4PS2
• Molecular Weight: 657.93 g/mol
• Exact Mass: 657.35
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid
• SMILES: CCS(C#CCCCCCCCCCCCCSCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21)(CC)CC
• InChI: InChI=1S/C31H56N5O4PS2/c1-5-43(6-2,7-3)23-19-17-15-13-11-9-8-10-12-14-16-18-21-42-22-20-40-41(37,38)27-39-28(4)24-36-26-35-29-30(32)33-25-34-31(29)36/h25-26,28H,5-18,20-22,24,27H2,1-4H3,(H,37,38)(H2,32,33,34)/t28-/m1/s1
• InChIKey: GDSXVXUVXYBFBY-MUUNZHRXSA-N
• XLogP: 7.82
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.93
LogP ≤ 5	7.82
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-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid (CID 167219840) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid is CCS(C#CCCCCCCCCCCCCSCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21)(CC)CC.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid?

The InChIKey is GDSXVXUVXYBFBY-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H56N5O4PS2/c1-5-43(6-2,7-3)23-19-17-15-13-11-9-8-10-12-14-16-18-21-42-22-20-40-41(37,38)27-39-28(4)24-36-26-35-29-30(32)33-25-34-31(29)36/h25-26,28H,5-18,20-22,24,27H2,1-4H3,(H,37,38)(H2,32,33,34)/t28-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid has a molecular weight of 657.93 g/mol, XLogP of 7.82, 24 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-[2-[14-(triethyl-λ4-sulfanyl)tetradec-13-ynylsulfanyl]ethoxy]phosphinic acid is sourced from PubChem (CID 167219840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).