(Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium

C13H18N5O3PS — CID 155226806

IUPAC(Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium
SMILESCC(=O)SCC/[P+]([O-])=C/OC(C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C13H18N5O3PS/c1-9(21-8-22(20)3-4-23-10(2)19)5-18-7-17-11-12(14)15-6-16-13(11)18/h6-9H,3-5H2,1-2H3,(H2,14,15,16)
InChIKeyCGOJETYMIHVXCA-UHFFFAOYSA-N
MW355.36 g/mol
LogP0.61
Rot. Bonds7

About (Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium

(Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium (PubChem CID 155226806) has the molecular formula C13H18N5O3PS and a molecular weight of 355.36 g/mol. Its IUPAC name is (Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium.

Molecular Properties

Compound Name(Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium
PubChem CID155226806
Molecular FormulaC13H18N5O3PS
Molecular Weight355.36 g/mol
Exact Mass355.09
IUPAC Name(Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium
SMILESCC(=O)SCC/[P+]([O-])=C/OC(C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C13H18N5O3PS/c1-9(21-8-22(20)3-4-23-10(2)19)5-18-7-17-11-12(14)15-6-16-13(11)18/h6-9H,3-5H2,1-2H3,(H2,14,15,16)
InChIKeyCGOJETYMIHVXCA-UHFFFAOYSA-N
XLogP0.61
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium
CID 155163560
[1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium
CID 175398048
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid
CID 144949236
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium
CID 155163565
2-methoxyethyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
CID 5271673
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032

Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium?
The IUPAC name of (Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium (CID 155226806) is (Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium.
What is the SMILES notation for (Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium?
The canonical SMILES for (Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium is CC(=O)SCC/[P+]([O-])=C/OC(C)Cn1cnc2c(N)ncnc21.
What is the InChIKey of (Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium?
The InChIKey is CGOJETYMIHVXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O3PS/c1-9(21-8-22(20)3-4-23-10(2)19)5-18-7-17-11-12(14)15-6-16-13(11)18/h6-9H,3-5H2,1-2H3,(H2,14,15,16).
What are the key properties of (Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium?
(Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium has a molecular weight of 355.36 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium is sourced from PubChem (CID 155226806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).