ChemFOnt: Showing chemical card for 4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid (CFc000154357)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:39:10 UTC

Chemfont ID

CFc000154357

Molecule Identification

Common Name

4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Definition

Based on a literature review very few articles have been published on 4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator

Chemical Formula

C₃₉H₆₁N₇O₁₄P₂S

Average Molecular Weight

945.96

Monoisotopic Molecular Weight

945.347244842

IUPAC Name

Traditional Name

4-[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC)=C(\[H])/C(/[H])=C(/[H])C#CCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C39H61N7O14P2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)63-23-22-41-29(47)20-21-42-37(52)34(51)39(2,3)25-58-62(55,56)60-61(53,54)57-24-28-32(49)33(50)38(59-28)46-27-45-31-35(40)43-26-44-36(31)46/h7-10,26-28,32-34,38,49-51H,4-6,13-25H2,1-3H3,(H,41,47)(H,42,52)(H,53,54)(H,55,56)(H2,40,43,44)/b8-7+,10-9-

InChI Key

WVKPJISERVQTPI-GOJKSUSPSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	3.32	ALOGPS
logP	1.74	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	6.28	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	324.08 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	237.62 m³·mol⁻¹	ChemAxon
Polarizability	97.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0173949

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid (CFc000154357)

MOL for CFc000154357 (4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D MOL for CFc000154357 (4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D SDF for CFc000154357 (4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D-SDF for CFc000154357 (4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid)

PDB for CFc000154357 (4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D PDB for CFc000154357 (4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid)

SMILES for CFc000154357 (4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid)

INCHI for CFc000154357 (4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid)

Structure for CFc000154357 (4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid)

3D Structure for CFc000154357 (4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(11Z,13E)-octadeca-11,13-dien-9-ynoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid)