[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid

C27H50N5O4PS2 — CID 155563890

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCCCSSCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C27H50N5O4PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-38-39-19-17-36-37(33,34)23-35-24(2)20-32-22-31-25-26(28)29-21-30-27(25)32/h21-22,24H,3-20,23H2,1-2H3,(H,33,34)(H2,28,29,30)/t24-/m1/s1
InChIKeyFJKRPZVSISXPER-XMMPIXPASA-N
MW603.84 g/mol
LogP7.84
Rot. Bonds25

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid (PubChem CID 155563890) has the molecular formula C27H50N5O4PS2 and a molecular weight of 603.84 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid
PubChem CID155563890
Molecular FormulaC27H50N5O4PS2
Molecular Weight603.84 g/mol
Exact Mass603.30
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCCCSSCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C27H50N5O4PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-38-39-19-17-36-37(33,34)23-35-24(2)20-32-22-31-25-26(28)29-21-30-27(25)32/h21-22,24H,3-20,23H2,1-2H3,(H,33,34)(H2,28,29,30)/t24-/m1/s1
InChIKeyFJKRPZVSISXPER-XMMPIXPASA-N
XLogP7.84
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.84
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid (CID 155563890) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid is CCCCCCCCCCCCCCCCSSCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid?
The InChIKey is FJKRPZVSISXPER-XMMPIXPASA-N. The full InChI is InChI=1S/C27H50N5O4PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-38-39-19-17-36-37(33,34)23-35-24(2)20-32-22-31-25-26(28)29-21-30-27(25)32/h21-22,24H,3-20,23H2,1-2H3,(H,33,34)(H2,28,29,30)/t24-/m1/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid has a molecular weight of 603.84 g/mol, XLogP of 7.84, 25 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-[2-(hexadecyldisulfanyl)ethoxy]phosphinic acid is sourced from PubChem (CID 155563890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).