2-(4-Aminofuro[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Details

• Internal ID: 804b0c82-15cd-4a03-933f-acb0c78c693a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: 2-(4-aminofuro[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• InChI: InChI=1S/C11H13N3O5/c12-11-10-6(13-3-14-11)4(2-18-10)9-8(17)7(16)5(1-15)19-9/h2-3,5,7-9,15-17H,1H2,(H2,12,13,14)
• InChI Key: NMTRJAKSMWDJSY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃N₃O₅
• Molecular Weight: 267.24 g/mol
• Exact Mass: 267.08552052 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.04
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6939	69.39%
Caco-2	-	0.9235	92.35%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Nucleus	0.3777	37.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9015	90.15%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9436	94.36%
P-glycoprotein inhibitior	-	0.9080	90.80%
P-glycoprotein substrate	-	0.9025	90.25%
CYP3A4 substrate	-	0.5412	54.12%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8515	85.15%
CYP3A4 inhibition	-	0.9321	93.21%
CYP2C9 inhibition	-	0.9159	91.59%
CYP2C19 inhibition	-	0.8842	88.42%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.8875	88.75%
CYP2C8 inhibition	-	0.7264	72.64%
CYP inhibitory promiscuity	-	0.9248	92.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6087	60.87%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9214	92.14%
Skin irritation	-	0.7908	79.08%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.6445	64.45%
Human Ether-a-go-go-Related Gene inhibition	-	0.6238	62.38%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.6020	60.20%
skin sensitisation	-	0.8574	85.74%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5938	59.38%
Acute Oral Toxicity (c)	III	0.3799	37.99%
Estrogen receptor binding	-	0.6177	61.77%
Androgen receptor binding	+	0.5366	53.66%
Thyroid receptor binding	+	0.5307	53.07%
Glucocorticoid receptor binding	-	0.6208	62.08%
Aromatase binding	+	0.6467	64.67%
PPAR gamma	+	0.5369	53.69%
Honey bee toxicity	-	0.8722	87.22%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.9403	94.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.30%	91.11%
CHEMBL3589	P55263	Adenosine kinase	92.40%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.44%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.35%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	87.15%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	83.92%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.67%	97.09%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.93%	96.37%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.53%	94.00%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.17%	88.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.89%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14886755
• LOTUS: LTS0076206
• wikiData: Q105181967