[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

Details

• Internal ID: 64725b08-9921-4ccb-8c56-8469d72af2fa
• Taxonomy: Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine ribonucleotides > Pyrimidine ribonucleoside diphosphates
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• SMILES (Canonical): C1C(C(C(C(O1)(CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O
• InChI: InChI=1S/C15H24N2O17P2/c18-5-15(12(24)9(21)6(19)3-30-15)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)17-2-1-8(20)16-14(17)25/h1-2,6-7,9-13,18-19,21-24H,3-5H2,(H,26,27)(H,28,29)(H,16,20,25)/t6-,7+,9+,10+,11+,12-,13+,15-/m0/s1
• InChI Key: XFMLHGCQNDDNPW-OPARKVNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄N₂O₁₇P₂
• Molecular Weight: 566.30 g/mol
• Exact Mass: 566.05502130 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: -6.90

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	98.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.90%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	94.82%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.95%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.50%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.08%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.89%	97.25%
CHEMBL2123	P51582	Pyrimidinergic receptor P2Y4	88.11%	93.39%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	86.81%	80.33%
CHEMBL3401	O75469	Pregnane X receptor	86.74%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.06%	89.00%
CHEMBL5957	P21589	5'-nucleotidase	85.23%	97.78%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.05%	95.83%
CHEMBL255	P29275	Adenosine A2b receptor	84.34%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.33%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.09%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.05%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.70%	99.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.70%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.58%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.57%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.83%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.05%	85.14%

Plants that contains it

• Helianthus tuberosus

Cross-Links

• PubChem: 163195606
• LOTUS: LTS0216253
• wikiData: Q105327106