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

C40H53F2N4O7P — CID 123510906

IUPACN-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNP(=O)(OCC1OC(n2ccc(C)nc2=O)C(F)(F)C1O)Oc1ccccc1
InChIInChI=1S/C40H53F2N4O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(47)43-29-30-44-54(50,53-34-25-22-21-23-26-34)51-32-35-37(48)40(41,42)38(52-35)46-31-28-33(2)45-39(46)49/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,28,31,35,37-38,48H,3,6,9,12,15,18,24,27,29-30,32H2,1-2H3,(H,43,47)(H,44,50)
InChIKeyHBADIHUDKWARSK-UHFFFAOYSA-N
MW770.85 g/mol
LogP7.83
Rot. Bonds24

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

N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123510906) has the molecular formula C40H53F2N4O7P and a molecular weight of 770.85 g/mol. Its IUPAC name is N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID123510906
Molecular FormulaC40H53F2N4O7P
Molecular Weight770.85 g/mol
Exact Mass770.36
IUPAC NameN-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNP(=O)(OCC1OC(n2ccc(C)nc2=O)C(F)(F)C1O)Oc1ccccc1
InChIInChI=1S/C40H53F2N4O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(47)43-29-30-44-54(50,53-34-25-22-21-23-26-34)51-32-35-37(48)40(41,42)38(52-35)46-31-28-33(2)45-39(46)49/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,28,31,35,37-38,48H,3,6,9,12,15,18,24,27,29-30,32H2,1-2H3,(H,43,47)(H,44,50)
InChIKeyHBADIHUDKWARSK-UHFFFAOYSA-N
XLogP7.83
TPSA141.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.85
LogP ≤ 57.83
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'}

Analyze N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide with MolForge

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Related Compounds

N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 123747674
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide
CID 147781788
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
N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid
CID 134571211
(4E,7E,10E,13E,16E,19E)-N-[2-[[[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 71610482
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl-phenoxyphosphoryl]propyl]docosa-4,7,10,13,16,19-hexaenamide
CID 158525365
ethyl 2-[[[4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]phosphanyl]amino]acetate
CID 144762759
1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 121329455
N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 123301000
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134694283
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157437787
prop-2-ynyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134215265

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 123510906) is N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNP(=O)(OCC1OC(n2ccc(C)nc2=O)C(F)(F)C1O)Oc1ccccc1.
What is the InChIKey of N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is HBADIHUDKWARSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53F2N4O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(47)43-29-30-44-54(50,53-34-25-22-21-23-26-34)51-32-35-37(48)40(41,42)38(52-35)46-31-28-33(2)45-39(46)49/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,28,31,35,37-38,48H,3,6,9,12,15,18,24,27,29-30,32H2,1-2H3,(H,43,47)(H,44,50).
What are the key properties of N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 770.85 g/mol, XLogP of 7.83, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123510906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).