9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine

C33H54N5O4P — CID 176959248

IUPAC9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C33H54N5O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-41-43(39,42-30-22-19-18-20-23-30)28-40-29(2)25-38-27-37-31-32(34)35-26-36-33(31)38/h18-20,22-23,26-27,29H,3-17,21,24-25,28H2,1-2H3,(H2,34,35,36)/t29-,43?/m1/s1
InChIKeyYVGHOPNJCVDOBQ-CSOJFCJSSA-N
MW615.80 g/mol
LogP9.32
Rot. Bonds25

About 9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 176959248) has the molecular formula C33H54N5O4P and a molecular weight of 615.80 g/mol. Its IUPAC name is 9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
PubChem CID176959248
Molecular FormulaC33H54N5O4P
Molecular Weight615.80 g/mol
Exact Mass615.39
IUPAC Name9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C33H54N5O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-41-43(39,42-30-22-19-18-20-23-30)28-40-29(2)25-38-27-37-31-32(34)35-26-36-33(31)38/h18-20,22-23,26-27,29H,3-17,21,24-25,28H2,1-2H3,(H2,34,35,36)/t29-,43?/m1/s1
InChIKeyYVGHOPNJCVDOBQ-CSOJFCJSSA-N
XLogP9.32
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.80
LogP ≤ 59.32
H-Bond Donors ≤ 51
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

9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429202
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
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
[(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
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate
CID 165160412
N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123150832
9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 167633181
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 156665010

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine (CID 176959248) is 9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine is CCCCCCCCCCCCCCCCCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of 9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is YVGHOPNJCVDOBQ-CSOJFCJSSA-N. The full InChI is InChI=1S/C33H54N5O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-41-43(39,42-30-22-19-18-20-23-30)28-40-29(2)25-38-27-37-31-32(34)35-26-36-33(31)38/h18-20,22-23,26-27,29H,3-17,21,24-25,28H2,1-2H3,(H2,34,35,36)/t29-,43?/m1/s1.
What are the key properties of 9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 615.80 g/mol, XLogP of 9.32, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 176959248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).