2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate

C29H51F4N4O7PS — CID 122453521

IUPAC2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OCCSC[C@H](OC)n1cc(F)c(N)nc1=O)NC(=O)C(F)(F)F
InChIInChI=1S/C29H51F4N4O7PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(35-27(38)29(31,32)33)21-44-45(40,41)43-18-19-46-22-25(42-2)37-20-24(30)26(34)36-28(37)39/h20,23,25H,3-19,21-22H2,1-2H3,(H,35,38)(H,40,41)(H2,34,36,39)/t23-,25+/m1/s1
InChIKeyGGXLQNFKFUIOTQ-NOZRDPDXSA-N
MW706.78 g/mol
LogP6.89
Rot. Bonds27

About 2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate

2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate (PubChem CID 122453521) has the molecular formula C29H51F4N4O7PS and a molecular weight of 706.78 g/mol. Its IUPAC name is 2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate
PubChem CID122453521
Molecular FormulaC29H51F4N4O7PS
Molecular Weight706.78 g/mol
Exact Mass706.32
IUPAC Name2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OCCSC[C@H](OC)n1cc(F)c(N)nc1=O)NC(=O)C(F)(F)F
InChIInChI=1S/C29H51F4N4O7PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(35-27(38)29(31,32)33)21-44-45(40,41)43-18-19-46-22-25(42-2)37-20-24(30)26(34)36-28(37)39/h20,23,25H,3-19,21-22H2,1-2H3,(H,35,38)(H,40,41)(H2,34,36,39)/t23-,25+/m1/s1
InChIKeyGGXLQNFKFUIOTQ-NOZRDPDXSA-N
XLogP6.89
TPSA155.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.78
LogP ≤ 56.89
H-Bond Donors ≤ 53
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

[(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate
CID 153435801
2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate
CID 123595554
[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate
CID 122449918
2-(decylsulfonylamino)octyl 2-hydroxyethyl hydrogen phosphate
CID 11754617
2,2,2-trifluoro-N-(1-hydroxyoctadecan-2-yl)acetamide
CID 90333790
[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
CID 122449880
[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
CID 165157527
[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2R)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
CID 122449894
methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
[(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
CID 10006826
2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate
CID 165321339
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
CID 10458833

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate?
The IUPAC name of 2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate (CID 122453521) is 2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate.
What is the SMILES notation for 2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate?
The canonical SMILES for 2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate is CCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OCCSC[C@H](OC)n1cc(F)c(N)nc1=O)NC(=O)C(F)(F)F.
What is the InChIKey of 2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate?
The InChIKey is GGXLQNFKFUIOTQ-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H51F4N4O7PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(35-27(38)29(31,32)33)21-44-45(40,41)43-18-19-46-22-25(42-2)37-20-24(30)26(34)36-28(37)39/h20,23,25H,3-19,21-22H2,1-2H3,(H,35,38)(H,40,41)(H2,34,36,39)/t23-,25+/m1/s1.
What are the key properties of 2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate?
2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate has a molecular weight of 706.78 g/mol, XLogP of 6.89, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methoxyethyl]sulfanylethyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate is sourced from PubChem (CID 122453521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).