1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium

C25H45N5O2PS2+ — CID 155163571

IUPAC1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium
SMILESCCCCCCCCCCCCCCSSC(C)[P+](=O)COC(C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C25H45N5O2PS2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-34-35-22(3)33(31)20-32-21(2)17-30-19-29-23-24(26)27-18-28-25(23)30/h18-19,21-22H,4-17,20H2,1-3H3,(H2,26,27,28)/q+1
InChIKeyHRJGNWRXCONPBS-UHFFFAOYSA-N
MW542.78 g/mol
LogP8.03
Rot. Bonds21

About 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium (PubChem CID 155163571) has the molecular formula C25H45N5O2PS2+ and a molecular weight of 542.78 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium.

Molecular Properties

Compound Name1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium
PubChem CID155163571
Molecular FormulaC25H45N5O2PS2+
Molecular Weight542.78 g/mol
Exact Mass542.27
IUPAC Name1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium
SMILESCCCCCCCCCCCCCCSSC(C)[P+](=O)COC(C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C25H45N5O2PS2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-34-35-22(3)33(31)20-32-21(2)17-30-19-29-23-24(26)27-18-28-25(23)30/h18-19,21-22H,4-17,20H2,1-3H3,(H2,26,27,28)/q+1
InChIKeyHRJGNWRXCONPBS-UHFFFAOYSA-N
XLogP8.03
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.78
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium
CID 155163565
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450
[1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium
CID 175398048
(Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium
CID 155163560
9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 167633181
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate
CID 165160412
1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol
CID 175557877
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
CID 53302476
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate
CID 166551778
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate
CID 166551598

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium?
The IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium (CID 155163571) is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium.
What is the SMILES notation for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium?
The canonical SMILES for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium is CCCCCCCCCCCCCCSSC(C)[P+](=O)COC(C)Cn1cnc2c(N)ncnc21.
What is the InChIKey of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium?
The InChIKey is HRJGNWRXCONPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5O2PS2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-34-35-22(3)33(31)20-32-21(2)17-30-19-29-23-24(26)27-18-28-25(23)30/h18-19,21-22H,4-17,20H2,1-3H3,(H2,26,27,28)/q+1.
What are the key properties of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium?
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium has a molecular weight of 542.78 g/mol, XLogP of 8.03, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium is sourced from PubChem (CID 155163571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).