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
SMILES / InChI / InChIKey
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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
InChI Key FPVKHBSQESCIEP-JQCXWYLXSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1991))
IUPAC Name Click here for help
(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,4H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol
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
RCSB PDB Ligand DCF
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Wikipedia Pentostatin

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Tocris
Pentostatin
Cat. No. 2033