[(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C36H47FN4O4 — CID 156651258

IUPAC[(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESC#C[C@]1(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(n2cnc(C(=C)N)c2/N=C(\C)F)C[C@@H]1O
InChIInChI=1S/C36H47FN4O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33(43)44-27-36(6-2)31(42)26-32(45-36)41-28-39-34(29(3)38)35(41)40-30(4)37/h2,7-8,10-11,13-14,16-17,19-20,22-23,28,31-32,42H,3,5,9,12,15,18,21,24-27,38H2,1,4H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-,40-30+/t31-,32?,36+/m0/s1
InChIKeyYZKYPFTXSKFGNW-RSDPIMIHSA-N
MW618.79 g/mol
LogP7.50
Rot. Bonds19

About [(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 156651258) has the molecular formula C36H47FN4O4 and a molecular weight of 618.79 g/mol. Its IUPAC name is [(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID156651258
Molecular FormulaC36H47FN4O4
Molecular Weight618.79 g/mol
Exact Mass618.36
IUPAC Name[(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESC#C[C@]1(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(n2cnc(C(=C)N)c2/N=C(\C)F)C[C@@H]1O
InChIInChI=1S/C36H47FN4O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33(43)44-27-36(6-2)31(42)26-32(45-36)41-28-39-34(29(3)38)35(41)40-30(4)37/h2,7-8,10-11,13-14,16-17,19-20,22-23,28,31-32,42H,3,5,9,12,15,18,21,24-27,38H2,1,4H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-,40-30+/t31-,32?,36+/m0/s1
InChIKeyYZKYPFTXSKFGNW-RSDPIMIHSA-N
XLogP7.50
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 153340385
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3,3-diethylhex-5-enyl carbonate
CID 167223673
[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 175210364
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 166508179
2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 165308031
N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
CID 166026698
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
[(2R,3R,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11588761

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 156651258) is [(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is C#C[C@]1(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(n2cnc(C(=C)N)c2/N=C(\C)F)C[C@@H]1O.
What is the InChIKey of [(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is YZKYPFTXSKFGNW-RSDPIMIHSA-N. The full InChI is InChI=1S/C36H47FN4O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33(43)44-27-36(6-2)31(42)26-32(45-36)41-28-39-34(29(3)38)35(41)40-30(4)37/h2,7-8,10-11,13-14,16-17,19-20,22-23,28,31-32,42H,3,5,9,12,15,18,21,24-27,38H2,1,4H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-,40-30+/t31-,32?,36+/m0/s1.
What are the key properties of [(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
[(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 618.79 g/mol, XLogP of 7.50, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-[4-(1-aminoethenyl)-5-[(E)-1-fluoroethylideneamino]imidazol-1-yl]-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 156651258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).