(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

C40H54N7O7P — CID 71610482

IUPAC(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
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)NCCNP(=O)(OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1
InChIInChI=1S/C40H54N7O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-37(48)42-28-29-43-55(51,54-34-25-22-21-23-26-34)52-32-36-35(45-46-41)30-38(53-36)47-31-33(2)39(49)44-40(47)50/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,31,35-36,38H,3,6,9,12,15,18,24,27-30,32H2,1-2H3,(H,42,48)(H,43,51)(H,44,49,50)/b5-4+,8-7+,11-10+,14-13+,17-16+,20-19+/t35-,36+,38?,55?/m0/s1
InChIKeyIJERJASBNWFPEG-KFXRRORISA-N
MW775.89 g/mol
LogP8.20
Rot. Bonds25

About (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

(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 (PubChem CID 71610482) has the molecular formula C40H54N7O7P and a molecular weight of 775.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71610482
Molecular FormulaC40H54N7O7P
Molecular Weight775.89 g/mol
Exact Mass775.38
IUPAC Name(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
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)NCCNP(=O)(OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1
InChIInChI=1S/C40H54N7O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-37(48)42-28-29-43-55(51,54-34-25-22-21-23-26-34)52-32-36-35(45-46-41)30-38(53-36)47-31-33(2)39(49)44-40(47)50/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,31,35-36,38H,3,6,9,12,15,18,24,27-30,32H2,1-2H3,(H,42,48)(H,43,51)(H,44,49,50)/b5-4+,8-7+,11-10+,14-13+,17-16+,20-19+/t35-,36+,38?,55?/m0/s1
InChIKeyIJERJASBNWFPEG-KFXRRORISA-N
XLogP8.20
TPSA189.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.89
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 140617012
methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 101009241
[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phenoxy)phosphoryl] hydrogen phosphate
CID 102003092
benzyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5479428
N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 123709035
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate
CID 159713234
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate
CID 140717519
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate
CID 58777178
methyl 2-[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
CID 58665031

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)NCCNP(=O)(OC[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1.
What is the InChIKey of (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?
The InChIKey is IJERJASBNWFPEG-KFXRRORISA-N. The full InChI is InChI=1S/C40H54N7O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-37(48)42-28-29-43-55(51,54-34-25-22-21-23-26-34)52-32-36-35(45-46-41)30-38(53-36)47-31-33(2)39(49)44-40(47)50/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,31,35-36,38H,3,6,9,12,15,18,24,27-30,32H2,1-2H3,(H,42,48)(H,43,51)(H,44,49,50)/b5-4+,8-7+,11-10+,14-13+,17-16+,20-19+/t35-,36+,38?,55?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 775.89 g/mol, XLogP of 8.20, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71610482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).