N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C36H54FN4O7P — CID 123755974

IUPACN-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNP(=O)(OC)OC(C)C1OC(n2ccc(C)nc2=O)C(F)C1O
InChIInChI=1S/C36H54FN4O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(42)38-26-27-39-49(45,46-4)48-30(3)34-33(43)32(37)35(47-34)41-28-25-29(2)40-36(41)44/h6-7,9-10,12-13,15-16,18-19,21-22,25,28,30,32-35,43H,5,8,11,14,17,20,23-24,26-27H2,1-4H3,(H,38,42)(H,39,45)
InChIKeyJPIPEMMWNGMVKB-UHFFFAOYSA-N
MW704.82 g/mol
LogP6.49
Rot. Bonds23

About N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123755974) has the molecular formula C36H54FN4O7P and a molecular weight of 704.82 g/mol. Its IUPAC name is N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID123755974
Molecular FormulaC36H54FN4O7P
Molecular Weight704.82 g/mol
Exact Mass704.37
IUPAC NameN-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNP(=O)(OC)OC(C)C1OC(n2ccc(C)nc2=O)C(F)C1O
InChIInChI=1S/C36H54FN4O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(42)38-26-27-39-49(45,46-4)48-30(3)34-33(43)32(37)35(47-34)41-28-25-29(2)40-36(41)44/h6-7,9-10,12-13,15-16,18-19,21-22,25,28,30,32-35,43H,5,8,11,14,17,20,23-24,26-27H2,1-4H3,(H,38,42)(H,39,45)
InChIKeyJPIPEMMWNGMVKB-UHFFFAOYSA-N
XLogP6.49
TPSA141.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.82
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 123755974) is N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNP(=O)(OC)OC(C)C1OC(n2ccc(C)nc2=O)C(F)C1O.
What is the InChIKey of N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is JPIPEMMWNGMVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54FN4O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(42)38-26-27-39-49(45,46-4)48-30(3)34-33(43)32(37)35(47-34)41-28-25-29(2)40-36(41)44/h6-7,9-10,12-13,15-16,18-19,21-22,25,28,30,32-35,43H,5,8,11,14,17,20,23-24,26-27H2,1-4H3,(H,38,42)(H,39,45).
What are the key properties of N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 704.82 g/mol, XLogP of 6.49, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]ethoxy-methoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123755974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).