3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dihydropyrazolo[4,3-d]pyrimidin-7-one

Details

• Internal ID: 8b2489f1-2710-491c-8c4a-35a959f71cc7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dihydropyrazolo[4,3-d]pyrimidin-7-one
• InChI: InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1
• InChI Key: MTCJZZBQNCXKAP-KSYZLYKTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₄O₅
• Molecular Weight: 268.23 g/mol
• Exact Mass: 268.08076950 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -2.20
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7947	79.47%
Caco-2	-	0.9649	96.49%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5761	57.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8776	87.76%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9224	92.24%
P-glycoprotein inhibitior	-	0.9253	92.53%
P-glycoprotein substrate	-	0.9234	92.34%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.8695	86.95%
CYP3A4 inhibition	-	0.8856	88.56%
CYP2C9 inhibition	-	0.9058	90.58%
CYP2C19 inhibition	-	0.8796	87.96%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.7173	71.73%
CYP2C8 inhibition	-	0.8382	83.82%
CYP inhibitory promiscuity	-	0.9298	92.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7242	72.42%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8131	81.31%
Skin irritation	-	0.7990	79.90%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	+	0.5330	53.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.7215	72.15%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5730	57.30%
skin sensitisation	-	0.8612	86.12%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4536	45.36%
Acute Oral Toxicity (c)	III	0.6155	61.55%
Estrogen receptor binding	-	0.6439	64.39%
Androgen receptor binding	-	0.5323	53.23%
Thyroid receptor binding	-	0.5239	52.39%
Glucocorticoid receptor binding	-	0.5255	52.55%
Aromatase binding	+	0.6261	62.61%
PPAR gamma	+	0.6317	63.17%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.8461	84.61%

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	93.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.80%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.71%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.20%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.26%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.31%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.62%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.26%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	84.46%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.08%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	83.20%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.02%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.90%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72443
• LOTUS: LTS0249864
• wikiData: Q27077702