Methylthymidine

Details

• Internal ID: 45066ee4-597b-4a94-8887-30c12252822d
• Taxonomy: Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides > Pyrimidine 2-deoxyribonucleosides
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
• InChI: InChI=1S/C11H16N2O5/c1-6-4-13(11(17)12(2)10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8+,9+/m0/s1
• InChI Key: JCVDICFLPGDHAT-DJLDLDEBSA-N
• Popularity: 129 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆N₂O₅
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.10592162 g/mol
• Topological Polar Surface Area (TPSA): 90.30 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -1.50
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 958-74-7
• Methylthymidine
• N3-Methylthymidine
• Thymidine, 3-methyl-
• N6KXY4L1JH
• 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
• 1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,5-dimethylpyrimidine-2,4(1H,3H)-dione
• n-methylthymidine
• NSC-750726
• Uridine, 2'-deoxy-3,5-dimethyl-
• N-3-(Methyl)-Thd
• UNII-N6KXY4L1JH
• CHEMBL160884
• SCHEMBL2246880
• 3,5-DIMETHYLDEOXYURIDINE
• CHEMBL1230115
• DTXSID90241965
• BDBM50028588
• AKOS030530691
• NSC 750726
• Q27453734
• 3-Carboxymethylmorpholine-4-carboxylicacidtert-butylester
• 1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3,5-dimethyl-1H-pyrimidine-2,4-dione
• 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-3,5-dimethyl-
• 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3,5-dimethyl-pyrimidine-2,4-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7078	70.78%
Caco-2	-	0.8223	82.23%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Nucleus	0.6309	63.09%
OATP2B1 inhibitior	-	0.8660	86.60%
OATP1B1 inhibitior	+	0.9242	92.42%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9795	97.95%
P-glycoprotein inhibitior	-	0.9172	91.72%
P-glycoprotein substrate	-	0.8847	88.47%
CYP3A4 substrate	+	0.5464	54.64%
CYP2C9 substrate	+	0.5574	55.74%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.9392	93.92%
CYP2C9 inhibition	-	0.9174	91.74%
CYP2C19 inhibition	-	0.9387	93.87%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	-	0.9446	94.46%
CYP2C8 inhibition	-	0.9803	98.03%
CYP inhibitory promiscuity	-	0.9640	96.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5209	52.09%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9774	97.74%
Skin irritation	-	0.8510	85.10%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5908	59.08%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	+	0.5706	57.06%
skin sensitisation	-	0.9303	93.03%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5946	59.46%
Acute Oral Toxicity (c)	III	0.5156	51.56%
Estrogen receptor binding	+	0.5407	54.07%
Androgen receptor binding	+	0.5376	53.76%
Thyroid receptor binding	+	0.5751	57.51%
Glucocorticoid receptor binding	-	0.4918	49.18%
Aromatase binding	-	0.8183	81.83%
PPAR gamma	+	0.6480	64.80%
Honey bee toxicity	-	0.8932	89.32%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.7081	70.81%

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	97.65%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.32%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.74%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	91.91%	98.46%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.73%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.92%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	84.80%	94.45%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.00%	96.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.87%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.31%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.26%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 65062
• LOTUS: LTS0171294
• wikiData: Q27453734