2-(7-amino-2,3-dihydro-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Details

• Internal ID: e53c5abc-5baa-405a-89dd-a0a74949ec0c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: 2-(7-amino-2,3-dihydro-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES (Canonical): C1=NC2=C(C(=N1)N)NNC2C3C(C(C(O3)CO)O)O
• SMILES (Isomeric): C1=NC2=C(C(=N1)N)NNC2C3C(C(C(O3)CO)O)O
• InChI: InChI=1S/C10H15N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,5,7-9,14-18H,1H2,(H2,11,12,13)
• InChI Key: SIVHFRZJFCASNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₅O₄
• Molecular Weight: 269.26 g/mol
• Exact Mass: 269.11240398 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -2.49
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8418	84.18%
Caco-2	-	0.8727	87.27%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.3698	36.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9115	91.15%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9522	95.22%
P-glycoprotein inhibitior	-	0.9391	93.91%
P-glycoprotein substrate	-	0.7868	78.68%
CYP3A4 substrate	-	0.5584	55.84%
CYP2C9 substrate	-	0.8132	81.32%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	-	0.8315	83.15%
CYP2C9 inhibition	-	0.8924	89.24%
CYP2C19 inhibition	-	0.8369	83.69%
CYP2D6 inhibition	-	0.9047	90.47%
CYP1A2 inhibition	-	0.7613	76.13%
CYP2C8 inhibition	-	0.8204	82.04%
CYP inhibitory promiscuity	-	0.9212	92.12%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6709	67.09%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9740	97.40%
Skin irritation	-	0.7701	77.01%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	-	0.5991	59.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.6543	65.43%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5497	54.97%
skin sensitisation	-	0.8396	83.96%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4844	48.44%
Acute Oral Toxicity (c)	III	0.6271	62.71%
Estrogen receptor binding	-	0.6928	69.28%
Androgen receptor binding	+	0.5208	52.08%
Thyroid receptor binding	+	0.5791	57.91%
Glucocorticoid receptor binding	-	0.6463	64.63%
Aromatase binding	+	0.6529	65.29%
PPAR gamma	-	0.5268	52.68%
Honey bee toxicity	-	0.8827	88.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.9426	94.26%

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	94.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL3589	P55263	Adenosine kinase	92.16%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.23%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	85.00%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.73%	94.00%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	83.00%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.80%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.73%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 656468
• LOTUS: LTS0173618
• wikiData: Q105254091