TOCLADESINE

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Synonyms
Status
Molecule Category Free-form
UNII BQ94Z7E5OR

Structure

InChI Key CLLFEJLEDNXZNR-UUOKFMHZSA-N
Smiles Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11ClN5O6P
Molecular Weight 363.65
AlogP -0.16
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 154.84
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL2107085
DrugBank DB13046
FDA SRS BQ94Z7E5OR
PubChem 100299
SureChEMBL SCHEMBL125595
ZINC ZINC000004214493
CONTENTS