Molecule

3-Methylthymidine

AlkaPlorer ID: AK017985

Synonym: '3methyl-thymidine'

IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione

SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N(C)C1=O

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

InChIKey: JCVDICFLPGDHAT-DJLDLDEBSA-N

PubChem CID: 65062

CAS: 958-74-7

LOTUS: LTS0171294

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces microflavus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria

Molecule Weight: 256.258

TPSA？: 93.69

MolLogP？: -1.503879999999999

Number of H-Donors: 2

Number of H-Acceptors: 7

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Rattus norvegicus	Thymidine kinase	Ki	250000.0	nM	10.1021/jm00348a007
Rattus norvegicus	Thymidine kinase	Ki	28000000.0	nM	10.1021/jm00348a007
Rattus norvegicus	Thymidine kinase	Relative affinity	0.00064	None	10.1021/jm00348a007
Rattus norvegicus	Thymidine kinase 2	Relative affinity	0.00014	None	10.1021/jm00348a007
None	Unchecked	Differential affinity	0.022	None	10.1021/jm00348a007

AKRT ID	Reaction	Reaction Link ID
AKRT015113	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(C)c1=O>>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n(C)c1=O	enzymemap_44176