Tezacitabine monohydrateProduct ingredient for Tezacitabine

Name
Tezacitabine monohydrate
Drug Entry
Tezacitabine

A synthetic purine nucleoside analogue with potential antineoplastic activity.

Accession Number
DBSALT001853
Structure
Synonyms
Tezacitabine
UNII
UCC4EQS7WL
CAS Number
171176-43-5
Weight
Average: 275.236
Monoisotopic: 275.091748726
Chemical Formula
C10H14FN3O5
InChI Key
XPYQFIISZQCINN-QVXDJYSKSA-N
InChI
InChI=1S/C10H12FN3O4.H2O/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17;/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17);1H2/b5-3+;/t6-,8+,9-;/m1./s1
IUPAC Name
1-[(2R,3E,4S,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-ol hydrate
SMILES
O.[H]\C(F)=C1\[C@]([H])(O)[C@@]([H])(CO)O[C@@]1([H])N1C=CC(=N)N=C1O
ChemSpider
8101179
ChEMBL
CHEMBL3989496
Predicted Properties
PropertyValueSource
Water Solubility0.437 mg/mLALOGPS
logP-0.93ALOGPS
logP-0.95Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)5.65Chemaxon
pKa (Strongest Basic)2.24Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area109.37 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity69.14 m3·mol-1Chemaxon
Polarizability22.7 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon