9-(3,4-dihydroxy-3,5-dimethyloxolan-2-yl)-1H-purin-6-one

Details

• Internal ID: 9c107df5-daa5-4ea4-bf2c-a8e140778f48
• Taxonomy: Nucleosides, nucleotides, and analogues > 5-deoxyribonucleosides
• IUPAC Name: 9-(3,4-dihydroxy-3,5-dimethyloxolan-2-yl)-1H-purin-6-one
• SMILES (Canonical): CC1C(C(C(O1)N2C=NC3=C2N=CNC3=O)(C)O)O
• SMILES (Isomeric): CC1C(C(C(O1)N2C=NC3=C2N=CNC3=O)(C)O)O
• InChI: InChI=1S/C11H14N4O4/c1-5-7(16)11(2,18)10(19-5)15-4-14-6-8(15)12-3-13-9(6)17/h3-5,7,10,16,18H,1-2H3,(H,12,13,17)
• InChI Key: IKXRVYGYRAJYCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₄O₄
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.10150494 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -0.85
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8310	83.10%
Caco-2	-	0.8301	83.01%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4345	43.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9187	91.87%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8858	88.58%
P-glycoprotein inhibitior	-	0.9109	91.09%
P-glycoprotein substrate	-	0.7350	73.50%
CYP3A4 substrate	-	0.5071	50.71%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	-	0.8826	88.26%
CYP3A4 inhibition	-	0.8672	86.72%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	-	0.8875	88.75%
CYP2D6 inhibition	-	0.9041	90.41%
CYP1A2 inhibition	-	0.8532	85.32%
CYP2C8 inhibition	-	0.9509	95.09%
CYP inhibitory promiscuity	-	0.9414	94.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6244	62.44%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9507	95.07%
Skin irritation	-	0.7912	79.12%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	+	0.5109	51.09%
Human Ether-a-go-go-Related Gene inhibition	-	0.8660	86.60%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8842	88.42%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7028	70.28%
Acute Oral Toxicity (c)	III	0.5404	54.04%
Estrogen receptor binding	+	0.5787	57.87%
Androgen receptor binding	+	0.5780	57.80%
Thyroid receptor binding	+	0.5499	54.99%
Glucocorticoid receptor binding	-	0.5510	55.10%
Aromatase binding	+	0.7034	70.34%
PPAR gamma	+	0.6087	60.87%
Honey bee toxicity	-	0.9243	92.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.5530	55.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.10%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.61%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.36%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.83%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.65%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.00%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	85.05%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.51%	91.11%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.30%	95.48%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.05%	93.03%
CHEMBL2581	P07339	Cathepsin D	82.17%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.16%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162931259
• LOTUS: LTS0252258
• wikiData: Q105115002