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2-Hydroxymethyl-5-(7-methylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-tetrahydro-furan-3,4-diol ID: ALA3244700
PubChem CID: 21140410
Max Phase: Preclinical
Molecular Formula: C10H13N5O4S
Molecular Weight: 299.31
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CSc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H13N5O4S/c1-20-9-5-8(11-3-12-9)15(14-13-5)10-7(18)6(17)4(2-16)19-10/h3-4,6-7,10,16-18H,2H2,1H3/t4-,6-,7-,10-/m1/s1
Standard InChI Key: HEJKQJOMZUUYIM-KQYNXXCUSA-N
Molfile:
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
23.3422 -1.3207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3410 -2.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0491 -2.5492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0473 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7559 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7562 -2.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5391 -2.3944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0229 -1.7283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.5387 -1.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0449 -0.0946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24.7513 0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7904 -3.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3102 -3.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7908 -4.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5679 -4.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5676 -3.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2286 -2.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2292 -4.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5384 -5.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7392 -5.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
4 10 1 0
10 11 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 12 1 0
12 7 1 1
16 17 1 6
15 18 1 6
14 19 1 1
19 20 1 0
M END Associated Targets(Human) 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: 299.31Molecular Weight (Monoisotopic): 299.0688AlogP: -1.45#Rotatable Bonds: 3Polar Surface Area: 126.41Molecular Species: NEUTRALHBA: 10HBD: 3#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.42CX Basic pKa: ┄CX LogP: -0.69CX LogD: -0.69Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.46Np Likeness Score: -0.15
References 1. Krenitsky TA, Rideout JL, Koszalka GW, Inmon RB, Chao EY, Elion GB, Latter VS, Williams RB.. (1982) Pyrazolo[3,4-d]pyrimidine ribonucleosides as anticoccidials. 1. Synthesis and activity of some nucleosides of purines and 4-(alkylthio)pyrazolo[3,4-d]pyrimidines., 25 (1): [PMID:7086819 ] [10.1021/jm00343a007 ] 2. Elliott RD, Montgomery JA.. (1977) Analogues of 8-azainosine., 20 (1): [PMID:556773 ] [10.1021/jm00211a024 ]