3-[2-[3-[[(2S)-4-[[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid

Details

• Internal ID: fa7260dd-9038-42e8-8d18-816ee7bece1e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs
• IUPAC Name: 3-[2-[3-[[(2S)-4-[[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid
• SMILES (Canonical): CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
• SMILES (Isomeric): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1[C@H]([C@H]([C@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
• InChI: InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17+,18+,19+,23-/m0/s1
• InChI Key: LTYOQGRJFJAKNA-KKIMTKSISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈N₇O₁₉P₃S
• Molecular Weight: 853.60 g/mol
• Exact Mass: 853.11560417 g/mol
• Topological Polar Surface Area (TPSA): 426.00 Ų
• XlogP: -5.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.59%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.80%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.87%	99.23%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	95.70%	80.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.45%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.15%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	92.79%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.21%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.50%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.22%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.97%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.70%	90.17%
CHEMBL3979	Q03181	Peroxisome proliferator-activated receptor delta	83.43%	93.95%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	83.08%	100.00%
CHEMBL1881	P43116	Prostanoid EP2 receptor	83.00%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.78%	100.00%
CHEMBL3891	P07384	Calpain 1	82.52%	93.04%
CHEMBL1914	P06276	Butyrylcholinesterase	82.42%	95.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.61%	92.29%
CHEMBL5028	O14672	ADAM10	80.43%	97.50%

Plants that contains it

• Arabidopsis thaliana
• Sorghum bicolor

Cross-Links

• PubChem: 124930088
• LOTUS: LTS0103915
• wikiData: Q105157272