(Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium

C28H50N5O2PS2 — CID 155163560

IUPAC(Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium
SMILESCCCCCCCCCCCCCCCCSSCCC/[P+]([O-])=C/OC(C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C28H50N5O2PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-37-38-20-17-18-36(34)24-35-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-25H,3-21H2,1-2H3,(H2,29,30,31)
InChIKeyTUQIAHNQCSGLCE-UHFFFAOYSA-N
MW583.85 g/mol
LogP7.58
Rot. Bonds24

About (Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium

(Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium (PubChem CID 155163560) has the molecular formula C28H50N5O2PS2 and a molecular weight of 583.85 g/mol. Its IUPAC name is (Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium.

Molecular Properties

Compound Name(Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium
PubChem CID155163560
Molecular FormulaC28H50N5O2PS2
Molecular Weight583.85 g/mol
Exact Mass583.31
IUPAC Name(Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium
SMILESCCCCCCCCCCCCCCCCSSCCC/[P+]([O-])=C/OC(C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C28H50N5O2PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-37-38-20-17-18-36(34)24-35-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-25H,3-21H2,1-2H3,(H2,29,30,31)
InChIKeyTUQIAHNQCSGLCE-UHFFFAOYSA-N
XLogP7.58
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.85
LogP ≤ 57.58
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

(Z)-2-acetylsulfanylethyl-[1-(6-aminopurin-9-yl)propan-2-yloxymethylidene]-oxidophosphanium
CID 155226806
[(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
[1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium
CID 175398048
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450
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
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol
CID 175557877
9-nonylpurin-6-amine
CID 3816519
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[(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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium?
The IUPAC name of (Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium (CID 155163560) is (Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium.
What is the SMILES notation for (Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium?
The canonical SMILES for (Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium is CCCCCCCCCCCCCCCCSSCCC/[P+]([O-])=C/OC(C)Cn1cnc2c(N)ncnc21.
What is the InChIKey of (Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium?
The InChIKey is TUQIAHNQCSGLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N5O2PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-37-38-20-17-18-36(34)24-35-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-25H,3-21H2,1-2H3,(H2,29,30,31).
What are the key properties of (Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium?
(Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium has a molecular weight of 583.85 g/mol, XLogP of 7.58, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(6-aminopurin-9-yl)propan-2-yloxymethylidene-[3-(hexadecyldisulfanyl)propyl]-oxidophosphanium is sourced from PubChem (CID 155163560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).