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{5-[6-amino-8-(ethylthio)-9H-purin-9-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl pentahydrogen triphosphate ID: ALA3251358
PubChem CID: 11757674
Max Phase: Preclinical
Molecular Formula: C12H20N5O13P3S
Molecular Weight: 567.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: 8-(Thioethyl)Adenosine 5'-Triphosphate | CHEMBL3251358|BDBM50010309|8-(Thioethyl)adenosine 5'-triphosphate
Canonical SMILES: CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C12H20N5O13P3S/c1-2-34-12-16-6-9(13)14-4-15-10(6)17(12)11-8(19)7(18)5(28-11)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h4-5,7-8,11,18-19H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1
Standard InChI Key: QFABTAQFFOWMEY-IOSLPCCCSA-N
Molfile:
RDKit 2D
34 36 0 0 0 0 0 0 0 0999 V2000
20.0438 -4.7348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0854 -3.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1340 -2.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8036 -3.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8409 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6769 -2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5920 -3.0166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2699 -3.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4606 -3.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6705 -0.7874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4314 -1.5144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7229 -4.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0905 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6698 -3.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2416 -4.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5524 -4.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9201 -1.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9351 -3.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8473 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3609 -2.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6486 -2.0004 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.6394 -1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9272 -0.7826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.9180 0.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1120 -0.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4328 -1.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8325 -1.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3392 -2.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3700 -3.2182 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.1540 -4.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5514 -3.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2759 -4.3191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21.9866 -4.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9927 -5.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 4 1 0
16 1 1 6
9 14 1 1
13 17 1 0
4 3 1 0
6 19 2 0
13 10 2 0
5 11 2 0
12 15 1 6
18 6 1 0
7 8 1 0
14 2 1 0
7 19 1 0
4 7 1 1
10 5 1 0
9 3 1 0
12 16 1 0
6 13 1 0
8 18 2 0
9 12 1 0
11 19 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
23 26 2 0
21 27 1 0
21 28 2 0
20 29 1 0
29 2 1 0
29 30 1 0
29 31 2 0
8 32 1 0
32 33 1 0
33 34 1 0
M END 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
Calculated Properties Molecular Weight: 567.30Molecular Weight (Monoisotopic): 566.9991AlogP: -0.52#Rotatable Bonds: 10Polar Surface Area: 279.13Molecular Species: ACIDHBA: 15HBD: 7#RO5 Violations: 3HBA (Lipinski): 18HBD (Lipinski): 8#RO5 Violations (Lipinski): 3CX Acidic pKa: 0.90CX Basic pKa: 4.62CX LogP: -3.75CX LogD: -8.90Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.14Np Likeness Score: 0.56
References 1. Kappler F, Hai TT, Abo M, Hampton A.. (1982) Species- or isozyme-specific enzyme inhibitors. 8. Synthesis of disubstituted two-substrate condensation products as inhibitors of rat adenylate kinases., 25 (10): [PMID:6292418 ] [10.1021/jm00352a016 ] 2. Gendron FP, Halbfinger E, Fischer B, Duval M, D'Orléans-Juste P, Beaudoin AR.. (2000) Novel inhibitors of nucleoside triphosphate diphosphohydrolases: chemical synthesis and biochemical and pharmacological characterizations., 43 (11): [PMID:10841802 ] [10.1021/jm000020b ] 3. Hampton A, Picker D.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 3. Species and isozymic differences between mammalian and bacterial adenylate kinases in substituent tolerance in an enzyme-substrate complex., 22 (12): [PMID:231655 ] [10.1021/jm00198a018 ]