[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium

C27H49N5O2PS2+ — CID 155163565

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium
SMILESCCCCCCCCCCCCCCCCSSCC[P+](=O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C27H49N5O2PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-37-19-17-35(33)23-34-24(2)20-32-22-31-25-26(28)29-21-30-27(25)32/h21-22,24H,3-20,23H2,1-2H3,(H2,28,29,30)/q+1/t24-/m1/s1
InChIKeyYZIOUBINHSQNBQ-XMMPIXPASA-N
MW570.83 g/mol
LogP8.46
Rot. Bonds24

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium (PubChem CID 155163565) has the molecular formula C27H49N5O2PS2+ and a molecular weight of 570.83 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium
PubChem CID155163565
Molecular FormulaC27H49N5O2PS2+
Molecular Weight570.83 g/mol
Exact Mass570.31
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium
SMILESCCCCCCCCCCCCCCCCSSCC[P+](=O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C27H49N5O2PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-37-19-17-35(33)23-34-24(2)20-32-22-31-25-26(28)29-21-30-27(25)32/h21-22,24H,3-20,23H2,1-2H3,(H2,28,29,30)/q+1/t24-/m1/s1
InChIKeyYZIOUBINHSQNBQ-XMMPIXPASA-N
XLogP8.46
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.83
LogP ≤ 58.46
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

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
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
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 [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium (CID 155163565) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium is CCCCCCCCCCCCCCCCSSCC[P+](=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)ethyl]-oxophosphanium?
The InChIKey is YZIOUBINHSQNBQ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H49N5O2PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-37-19-17-35(33)23-34-24(2)20-32-22-31-25-26(28)29-21-30-27(25)32/h21-22,24H,3-20,23H2,1-2H3,(H2,28,29,30)/q+1/t24-/m1/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium has a molecular weight of 570.83 g/mol, XLogP of 8.46, 24 rotatable bonds, 1 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-(hexadecyldisulfanyl)ethyl]-oxophosphanium is sourced from PubChem (CID 155163565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).