2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate

C29H54N5O8P — CID 135487859

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C29H54N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-39-21-25(35)22-42-43(37,38)41-20-19-40-24-34-23-31-26-27(34)32-29(30)33-28(26)36/h23,25,35H,2-22,24H2,1H3,(H,37,38)(H3,30,32,33,36)
InChIKeyWTTOLFNAJAUNRE-UHFFFAOYSA-N
MW631.75 g/mol
LogP5.45
Rot. Bonds28

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate (PubChem CID 135487859) has the molecular formula C29H54N5O8P and a molecular weight of 631.75 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate
PubChem CID135487859
Molecular FormulaC29H54N5O8P
Molecular Weight631.75 g/mol
Exact Mass631.37
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C29H54N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-39-21-25(35)22-42-43(37,38)41-20-19-40-24-34-23-31-26-27(34)32-29(30)33-28(26)36/h23,25,35H,2-22,24H2,1H3,(H,37,38)(H3,30,32,33,36)
InChIKeyWTTOLFNAJAUNRE-UHFFFAOYSA-N
XLogP5.45
TPSA184.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid
CID 135545962
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane
CID 157201062
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135745171
2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640915
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135405034
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate (CID 135487859) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate?
The InChIKey is WTTOLFNAJAUNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-39-21-25(35)22-42-43(37,38)41-20-19-40-24-34-23-31-26-27(34)32-29(30)33-28(26)36/h23,25,35H,2-22,24H2,1H3,(H,37,38)(H3,30,32,33,36).
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate has a molecular weight of 631.75 g/mol, XLogP of 5.45, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate is sourced from PubChem (CID 135487859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).