[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

Details

• Internal ID: f7215caa-f825-4b2c-8124-05b6d0fa41ab
• Taxonomy: Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine nucleotide sugars
• IUPAC Name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• InChI: InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15-/m0/s1
• InChI Key: YSYKRGRSMLTJNL-JSDFYWKGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆N₂O₁₆P₂
• Molecular Weight: 564.30 g/mol
• Exact Mass: 564.07575674 g/mol
• Topological Polar Surface Area (TPSA): 271.00 Ų
• XlogP: -5.50
• Atomic LogP (AlogP): -3.46
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7283	72.83%
Caco-2	-	0.8897	88.97%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4541	45.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7216	72.16%
P-glycoprotein inhibitior	-	0.5053	50.53%
P-glycoprotein substrate	-	0.8051	80.51%
CYP3A4 substrate	+	0.6407	64.07%
CYP2C9 substrate	-	0.7935	79.35%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	+	0.6489	64.89%
CYP2C9 inhibition	-	0.8345	83.45%
CYP2C19 inhibition	-	0.8101	81.01%
CYP2D6 inhibition	-	0.8693	86.93%
CYP1A2 inhibition	-	0.8581	85.81%
CYP2C8 inhibition	-	0.6703	67.03%
CYP inhibitory promiscuity	-	0.7978	79.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4918	49.18%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.9474	94.74%
Skin irritation	-	0.7980	79.80%
Skin corrosion	-	0.9356	93.56%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6643	66.43%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	-	0.5084	50.84%
skin sensitisation	-	0.8723	87.23%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.4906	49.06%
Acute Oral Toxicity (c)	III	0.5164	51.64%
Estrogen receptor binding	+	0.7075	70.75%
Androgen receptor binding	+	0.7694	76.94%
Thyroid receptor binding	+	0.5192	51.92%
Glucocorticoid receptor binding	+	0.5655	56.55%
Aromatase binding	+	0.6145	61.45%
PPAR gamma	+	0.6527	65.27%
Honey bee toxicity	-	0.7205	72.05%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8035	80.35%

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	97.49%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.67%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.84%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.62%	85.14%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	92.05%	80.33%
CHEMBL3401	O75469	Pregnane X receptor	91.47%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.37%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.02%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.68%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.46%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.07%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.96%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.82%	99.23%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	84.67%	94.01%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.19%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.87%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.59%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.36%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	82.12%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.85%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.61%	96.21%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.38%	91.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.07%	97.36%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 11169012
• LOTUS: LTS0219958
• wikiData: Q105361170