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1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3-methyl-1H-pyrimidine-2,4-dione ID: ALA448128
Chembl Id: CHEMBL448128
Cas Number: 24514-32-7
PubChem CID: 13845047
Max Phase: Preclinical
Molecular Formula: C10H14N2O5
Molecular Weight: 242.23
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cn1c(=O)ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
Standard InChI: InChI=1S/C10H14N2O5/c1-11-8(15)2-3-12(10(11)16)9-4-6(14)7(5-13)17-9/h2-3,6-7,9,13-14H,4-5H2,1H3/t6-,7+,9+/m0/s1
Standard InChI Key: ZTSLSWUGHMGGCM-LKEWCRSYSA-N
Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 242.23Molecular Weight (Monoisotopic): 242.0903AlogP: -1.81#Rotatable Bonds: 2Polar Surface Area: 93.69Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.89CX Basic pKa: ┄CX LogP: -1.29CX LogD: -1.29Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.64Np Likeness Score: 0.90
References 1. Hampton A, Chawla RR, Kappler F.. (1982) Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes., 25 (6): [PMID:7097717 ] [10.1021/jm00348a007 ] 2. Lidgren G, Bohlin L, Christophersen C. (1988) Studies of Swedish Marine Organisms, Part X. Biologically Active Compounds from the Marine Sponge Geodia baretti, 51 (6): [10.1021/np50060a041 ]