(2S,3R,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3,5-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 1de8baeb-2be9-43a9-a003-f0b643270509
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > N-glucuronides
• IUPAC Name: (2S,3R,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3,5-dihydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C10H13N3O6/c11-6-1-2-13(10(18)12-6)8-5(15)3-4(14)7(19-8)9(16)17/h1-2,4-5,7-8,14-15H,3H2,(H,16,17)(H2,11,12,18)/t4-,5-,7+,8-/m1/s1
• InChI Key: PPFOLBMSDIVGQF-HXOWADHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃N₃O₆
• Molecular Weight: 271.23 g/mol
• Exact Mass: 271.08043514 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -2.08
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• (2S,3R,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3,5-dihydroxyoxane-2-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5508	55.08%
Caco-2	-	0.9196	91.96%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Nucleus	0.4860	48.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9515	95.15%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9941	99.41%
P-glycoprotein inhibitior	-	0.9548	95.48%
P-glycoprotein substrate	-	0.9386	93.86%
CYP3A4 substrate	-	0.5890	58.90%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.9606	96.06%
CYP2C9 inhibition	-	0.8381	83.81%
CYP2C19 inhibition	-	0.7815	78.15%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.9016	90.16%
CYP2C8 inhibition	-	0.9572	95.72%
CYP inhibitory promiscuity	-	0.9721	97.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5377	53.77%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9716	97.16%
Skin irritation	-	0.7963	79.63%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7613	76.13%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	+	0.6846	68.46%
skin sensitisation	-	0.8894	88.94%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6443	64.43%
Acute Oral Toxicity (c)	III	0.6404	64.04%
Estrogen receptor binding	-	0.6167	61.67%
Androgen receptor binding	+	0.7900	79.00%
Thyroid receptor binding	-	0.5727	57.27%
Glucocorticoid receptor binding	-	0.5367	53.67%
Aromatase binding	-	0.6496	64.96%
PPAR gamma	+	0.6040	60.40%
Honey bee toxicity	-	0.9228	92.28%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.7702	77.02%

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	92.11%	96.09%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	91.38%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.55%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.85%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.49%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.29%	83.82%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.62%	98.46%
CHEMBL1951	P21397	Monoamine oxidase A	82.94%	91.49%
CHEMBL3891	P07384	Calpain 1	82.50%	93.04%
CHEMBL226	P30542	Adenosine A1 receptor	82.35%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.18%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10707225
• LOTUS: LTS0050250
• wikiData: Q105212873