[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate

C28H51N5O4PS- — CID 165160412

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate
SMILESCCCCCCCCCCCCCCCCSCCCOP(=O)([O-])CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C28H52N5O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-39-20-17-18-37-38(34,35)24-36-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31)/p-1/t25-/m1/s1
InChIKeySOKBJKWMFMTFHS-RUZDIDTESA-M
MW584.79 g/mol
LogP6.95
Rot. Bonds25

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate (PubChem CID 165160412) has the molecular formula C28H51N5O4PS- and a molecular weight of 584.79 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate
PubChem CID165160412
Molecular FormulaC28H51N5O4PS-
Molecular Weight584.79 g/mol
Exact Mass584.34
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate
SMILESCCCCCCCCCCCCCCCCSCCCOP(=O)([O-])CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C28H52N5O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-39-20-17-18-37-38(34,35)24-36-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31)/p-1/t25-/m1/s1
InChIKeySOKBJKWMFMTFHS-RUZDIDTESA-M
XLogP6.95
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 167633181
9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine
CID 167651718
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[13-(triethyl-λ4-sulfanyl)tridecylsulfanyl]propoxy]phosphinic acid
CID 167219550
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid
CID 156642572
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-decoxyphosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-octadecoxyphosphinic acid;9-[(2R)-2-[[methyl(octoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 157454370
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid
CID 167219839
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-(4-fluorophenyl)dodecylsulfanyl]propoxy]phosphinic acid
CID 156642341
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
CID 53302476

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate (CID 165160412) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate is CCCCCCCCCCCCCCCCSCCCOP(=O)([O-])CO[C@H](C)Cn1cnc2c(N)ncnc21.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate?
The InChIKey is SOKBJKWMFMTFHS-RUZDIDTESA-M. The full InChI is InChI=1S/C28H52N5O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-39-20-17-18-37-38(34,35)24-36-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31)/p-1/t25-/m1/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate has a molecular weight of 584.79 g/mol, XLogP of 6.95, 25 rotatable bonds, 1 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-hexadecylsulfanylpropoxy)phosphinate is sourced from PubChem (CID 165160412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).