[1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium

C28H50N5O3PS — CID 175398048

IUPAC[1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium
SMILESCCCCCCCCCCCCCCCCSC(CC)C(OC(C)Cn1cnc2c(N)ncnc21)[P+](=O)[O-]
InChIInChI=1S/C28H50N5O3PS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38-24(5-2)28(37(34)35)36-23(3)20-33-22-32-25-26(29)30-21-31-27(25)33/h21-24,28H,4-20H2,1-3H3,(H2,29,30,31)
InChIKeyCAQYOXXVJPFLEL-UHFFFAOYSA-N
MW567.78 g/mol
LogP7.24
Rot. Bonds23

About [1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium

[1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium (PubChem CID 175398048) has the molecular formula C28H50N5O3PS and a molecular weight of 567.78 g/mol. Its IUPAC name is [1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium.

Molecular Properties

Compound Name[1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium
PubChem CID175398048
Molecular FormulaC28H50N5O3PS
Molecular Weight567.78 g/mol
Exact Mass567.34
IUPAC Name[1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium
SMILESCCCCCCCCCCCCCCCCSC(CC)C(OC(C)Cn1cnc2c(N)ncnc21)[P+](=O)[O-]
InChIInChI=1S/C28H50N5O3PS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38-24(5-2)28(37(34)35)36-23(3)20-33-22-32-25-26(29)30-21-31-27(25)33/h21-24,28H,4-20H2,1-3H3,(H2,29,30,31)
InChIKeyCAQYOXXVJPFLEL-UHFFFAOYSA-N
XLogP7.24
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.78
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium
CID 155163565
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium
CID 155163571
(Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium
CID 155163560
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate
CID 165160412
9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 167633181
1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol
CID 175557877
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
9-nonylpurin-6-amine
CID 3816519
(Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium
CID 155226806
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
CID 53302476

Frequently Asked Questions

What is the IUPAC name of [1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium?
The IUPAC name of [1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium (CID 175398048) is [1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium.
What is the SMILES notation for [1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium?
The canonical SMILES for [1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium is CCCCCCCCCCCCCCCCSC(CC)C(OC(C)Cn1cnc2c(N)ncnc21)[P+](=O)[O-].
What is the InChIKey of [1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium?
The InChIKey is CAQYOXXVJPFLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N5O3PS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38-24(5-2)28(37(34)35)36-23(3)20-33-22-32-25-26(29)30-21-31-27(25)33/h21-24,28H,4-20H2,1-3H3,(H2,29,30,31).
What are the key properties of [1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium?
[1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium has a molecular weight of 567.78 g/mol, XLogP of 7.24, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium is sourced from PubChem (CID 175398048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).