[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] hydrogen phosphate

Details

• Internal ID: 164747c6-66e4-4696-a54a-625ecf5ba325
• Taxonomy: Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine ribonucleotides > Pyrimidine ribonucleoside diphosphates
• IUPAC Name: [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] hydrogen phosphate
• SMILES (Canonical): CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O
• SMILES (Isomeric): C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O
• InChI: InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11+,12-,14+/m1/s1
• InChI Key: HTJXTKBIUVFUAR-DZCCRPTESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆N₃O₁₇P₃
• Molecular Weight: 601.29 g/mol
• Exact Mass: 601.04750736 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: -7.70

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	98.76%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.23%	95.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.91%	97.29%
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.93%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.97%	97.25%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	90.08%	80.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.89%	86.33%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	86.06%	100.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	85.86%	94.01%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.86%	98.46%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.47%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.88%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.74%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.59%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.72%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.62%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.39%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.75%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.70%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.92%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.78%	94.45%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.67%	96.39%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.37%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.18%	95.56%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 162822830
• LOTUS: LTS0200253
• wikiData: Q105033470