pentostatin   Click here for help

GtoPdb Ligand ID: 4805

Synonyms: 2'-deoxycoformycin | deoxycoformycin | Nipent®
Approved drug PDB Ligand
pentostatin is an approved drug (FDA (1991))
Compound class: Synthetic organic
Comment: Pentostatin is a purine (adenosine) analogue, antimetabolite chemotherapeutic anticancer drug.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 112.13
Molecular weight 268.12
XLogP -0.73
No. Lipinski's rules broken 0
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Canonical SMILES OCC1OC(CC1O)n1cnc2c1NC=NCC2O
Isomeric SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC=NC[C@H]2O
InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1991))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
4355 pentostatin
Synonyms Click here for help
2'-deoxycoformycin | deoxycoformycin | Nipent®
Database Links Click here for help
CAS Registry No. 53910-25-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1580
DrugBank Ligand DB00552
DrugCentral Ligand 2098
GtoPdb PubChem SID 178101507
PubChem CID 439693
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UniChem Compound Search for chemical match using the InChIKey FPVKHBSQESCIEP-JQCXWYLXSA-N
UniChem Connectivity Search for chemical match using the InChIKey FPVKHBSQESCIEP-JQCXWYLXSA-N
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Pentostatin (links to external site)
Cat. No. 2033