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1-(3'-C-Methyl-2'-deoxy-beta-D-threo-pentofuranosyl)thymine 5'-triphosphate ID: ALA2111967
Chembl Id: CHEMBL2111967
PubChem CID: 10028763
Max Phase: Preclinical
Molecular Formula: C11H19N2O14P3
Molecular Weight: 496.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cn([C@H]2C[C@@](C)(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C11H19N2O14P3/c1-6-4-13(10(15)12-9(6)14)8-3-11(2,16)7(25-8)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,7-8,16H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H,12,14,15)(H2,17,18,19)/t7-,8-,11-/m1/s1
Standard InChI Key: XYPOBTJWAOKHMT-SOCHQFKDSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: 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: 496.20Molecular Weight (Monoisotopic): 496.0049AlogP: -0.77#Rotatable Bonds: 8Polar Surface Area: 244.14Molecular Species: ACIDHBA: 11HBD: 6#RO5 Violations: 2HBA (Lipinski): 16HBD (Lipinski): 6#RO5 Violations (Lipinski): 2CX Acidic pKa: 0.90CX Basic pKa: ┄CX LogP: -1.81CX LogD: -9.22Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.24Np Likeness Score: 1.06
References 1. Fedorov II, Kazmina EM, Novicov NA, Gurskaya GV, Bochkarev AV, Jasko MV, Victorova LS, Kukhanova MK, Balzarini J, De Clercq E.. (1992) 3'-C-branched 2'-deoxy-5-methyluridines: synthesis, enzyme inhibition, and antiviral properties., 35 (24): [PMID:1281882 ] [10.1021/jm00102a009 ]