Guadecitabine SodiumProduct ingredient for Guadecitabine
- Name
- Guadecitabine Sodium
- Drug Entry
- Guadecitabine
Guadecitabine is under investigation for the treatment of Previously Treated Metastatic Colorectal Cancer.
- Accession Number
- DBSALT002105
- Structure
Structure for Guadecitabine Sodium (DBSALT002105)
- Synonyms
- Not Available
- UNII
- 0RB89YH367
- CAS Number
- 929904-85-8
- Weight
- Average: 579.399
Monoisotopic: 579.12031925 - Chemical Formula
- C18H23N9NaO10P
- InChI Key
- XLHBNJPXFOZFNJ-BYKQGDNKSA-M
- InChI
- InChI=1S/C18H24N9O10P.Na/c19-16-22-6-27(18(31)25-16)12-2-8(9(3-28)35-12)37-38(32,33)34-4-10-7(29)1-11(36-10)26-5-21-13-14(26)23-17(20)24-15(13)30;/h5-12,28-29H,1-4H2,(H,32,33)(H2,19,25,31)(H3,20,23,24,30);/q;+1/p-1/t7-,8-,9+,10+,11+,12+;/m0./s1
- IUPAC Name
- sodium (2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl [(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
- SMILES
- [Na+].NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N2C=NC(N)=NC2=O)O1
- External Links
- ChemSpider
- 32697566
- ChEMBL
- CHEMBL3544980
- Predicted Properties
Property Value Source Water Solubility 3.18 mg/mL ALOGPS logP -1.7 ALOGPS logP -3.6 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.79 Chemaxon pKa (Strongest Basic) 2.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 273.86 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 119.33 m3·mol-1 Chemaxon Polarizability 49.49 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon