2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid

C26H46N5O4P — CID 135302954

IUPAC2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(O)COCCn1cnc2c(N)ncnc21
InChIInChI=1S/C26H46N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)35-36(33)22-34-19-18-31-21-30-24-25(27)28-20-29-26(24)31/h20-21,33H,2-19,22H2,1H3,(H2,27,28,29)
InChIKeyVERXABXKJXLPDJ-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.49
Rot. Bonds22

About 2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid

2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid (PubChem CID 135302954) has the molecular formula C26H46N5O4P and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid
PubChem CID135302954
Molecular FormulaC26H46N5O4P
Molecular Weight523.66 g/mol
Exact Mass523.33
IUPAC Name2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(O)COCCn1cnc2c(N)ncnc21
InChIInChI=1S/C26H46N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)35-36(33)22-34-19-18-31-21-30-24-25(27)28-20-29-26(24)31/h20-21,33H,2-19,22H2,1H3,(H2,27,28,29)
InChIKeyVERXABXKJXLPDJ-UHFFFAOYSA-N
XLogP6.49
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.49
H-Bond Donors ≤ 52
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

octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate
CID 142349884
9-nonylpurin-6-amine
CID 3816519
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol
CID 70306158
11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate
CID 101017253
octyl 8-[3-(6-aminopurin-9-yl)propyl-[8-[(E)-heptadec-5-en-9-yl]oxy-8-oxooctyl]amino]octanoate
CID 142431592
6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate
CID 171061856
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
9-(10-bromodecyl)purin-6-amine
CID 10831944
9-[2-[2-(dimethylamino)ethoxy]ethyl]purin-6-amine
CID 15334366
9-[2-(pentylamino)ethyl]purin-6-amine
CID 154003218

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid?
The IUPAC name of 2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid (CID 135302954) is 2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid.
What is the SMILES notation for 2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid?
The canonical SMILES for 2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid is CCCCCCCCCCCCCCCCCC(=O)OP(O)COCCn1cnc2c(N)ncnc21.
What is the InChIKey of 2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid?
The InChIKey is VERXABXKJXLPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)35-36(33)22-34-19-18-31-21-30-24-25(27)28-20-29-26(24)31/h20-21,33H,2-19,22H2,1H3,(H2,27,28,29).
What are the key properties of 2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid?
2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid has a molecular weight of 523.66 g/mol, XLogP of 6.49, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid is sourced from PubChem (CID 135302954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).