9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine

C35H58N5O5P — CID 90429202

IUPAC9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCC(C)OCCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C35H58N5O5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-30(2)42-24-25-44-46(41,45-32-22-19-17-20-23-32)29-43-31(3)26-40-28-39-33-34(36)37-27-38-35(33)40/h17,19-20,22-23,27-28,30-31H,4-16,18,21,24-26,29H2,1-3H3,(H2,36,37,38)
InChIKeyXUOQFOCFDSZESF-UHFFFAOYSA-N
MW659.85 g/mol
LogP9.34
Rot. Bonds27

About 9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine

9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 90429202) has the molecular formula C35H58N5O5P and a molecular weight of 659.85 g/mol. Its IUPAC name is 9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
PubChem CID90429202
Molecular FormulaC35H58N5O5P
Molecular Weight659.85 g/mol
Exact Mass659.42
IUPAC Name9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCC(C)OCCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C35H58N5O5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-30(2)42-24-25-44-46(41,45-32-22-19-17-20-23-32)29-43-31(3)26-40-28-39-33-34(36)37-27-38-35(33)40/h17,19-20,22-23,27-28,30-31H,4-16,18,21,24-26,29H2,1-3H3,(H2,36,37,38)
InChIKeyXUOQFOCFDSZESF-UHFFFAOYSA-N
XLogP9.34
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.85
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429189
9-[3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90396613
3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
CID 90429206
3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
CID 90429209
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid
CID 146473292
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450
N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123150832
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate
CID 165160412
3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate
CID 155537958

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine (CID 90429202) is 9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine is CCCCCCCCCCCCCCCCC(C)OCCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of 9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is XUOQFOCFDSZESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N5O5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-30(2)42-24-25-44-46(41,45-32-22-19-17-20-23-32)29-43-31(3)26-40-28-39-33-34(36)37-27-38-35(33)40/h17,19-20,22-23,27-28,30-31H,4-16,18,21,24-26,29H2,1-3H3,(H2,36,37,38).
What are the key properties of 9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 659.85 g/mol, XLogP of 9.34, 27 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 90429202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).