Tocladesine
PubChem CID: 100299
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| Compound Synonyms | Tocladesine, 8-Chloro-cAMP, 41941-56-4, 8-Cl-cAMP, 8-chloro-cyclic AMP, 8-Chloroadenosine 3',5'-monophosphate, ADENAZOLE, CCRIS 846, Tocladesina, 8-chloroadenosine 3',5'-cyclic monophosphate, ICN-1256, 8-CHLORO CYCLIC AMP, BQ94Z7E5OR, NCS 614491, 8-Chloro-cyclic adenosine monophosphate, Tocladesine [USAN:INN:BAN], TOCLADESINE [INN], TOCLADESINE [USAN], NSC-284751, NSC-614491, DTXSID101024678, (4aR,6R,7R,7aS)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol, Adenosine, 8-chloro-, cyclic 3',5'-(hydrogen phosphate), 8-CHLOROADENOSINE-cyclic-3',5'-MONOPHOSPHATE, 8-CHLORO-CYCLIC ADENOSINE 3',5'-MONOPHOSPHATE, (4AR,6R,7R,7AS)-6-(6-AMINO-8-CHLORO-PURIN-9-YL)-2-OXO-TETRAHYDRO-2LAMBDA*5*-FURO(3,2-D)(1,3,2)DIOXAPHOSPHININE-2,7-DIOL, 8-Chloroadenosine 3',5'-cyclic-monophosphate, UNII-BQ94Z7E5OR, tocladesinum, (4aR,6R,7R,7aS)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo(3,2-d)(1,3,2)dioxaphosphinin-7-ol, 8-Chloroadenosine 3',5'-cyclic phosphate, 8-Chloroadenosine-3',5'-O-monophosphate, Tocladesine (USAN/INN), 8-Chloroadenosine-cyclic-3',5'-monophosphate dihydrate, SCHEMBL125595, CHEMBL2107085, CLLFEJLEDNXZNR-UUOKFMHZSA-N, DTXCID501508870, MFCD00153938, AKOS040749661, DB13046, NC10380, NSC 614491, DA-70375, HY-123396, NS00069841, 8-Chloroadenosine Cyclic 3':5'-Monophosphate, D06173, Q27274811, (4aR,6R,7R,7aS)-6-(6-amino-8-chloro-purin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol, 4H-Furo[3,2-d]-1,3,2-dioxaphosphorin-7-ol, 6-(6-amino-8-chloro-9H-purin-9-yl)tetrahydro-2-hydroxy-, 2-oxide, (4aR,6R,7R,7aS)-, 6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q08493 |
| Iupac Name | (4aR,6R,7R,7aS)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C10H11ClN5O6P |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLLFEJLEDNXZNR-UUOKFMHZSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.515 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.757 |
| Compound Name | Tocladesine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 363.014 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.014 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 363.65 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8503200173913048 |
| Inchi | InChI=1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Cl)N)O)OP(=O)(O1)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients