2-[6-(3-aminoanilino)-9H-9-purinyl]-5-hydroxymethyltetrahydro-3,4-furandiol

ID: ALA608217

Chembl Id: CHEMBL608217

PubChem CID: 46876961

Max Phase: Preclinical

Molecular Formula: C16H18BN5O6

Molecular Weight: 387.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC[C@H]1OC(n2cnc3c(Nc4cccc(B(O)O)c4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C16H18BN5O6/c23-5-10-12(24)13(25)16(28-10)22-7-20-11-14(18-6-19-15(11)22)21-9-3-1-2-8(4-9)17(26)27/h1-4,6-7,10,12-13,16,23-27H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1

Standard InChI Key:  RZZBKEJIVKIRHK-AARXTDBFSA-N

Alternative Forms

1. Parent:

   

   ALA608217

   [3-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]boronic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 387.16

Molecular Weight (Monoisotopic): 387.1350

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References

1. Kwatra MM, Leung E, Hosey MM, Green RD..  (1987)  N6-phenyladenosines: pronounced effect of phenyl substituents on affinity for A2 adenosine receptors.,  30  (5): [PMID:3572985] [10.1021/jm00388a039]

Source

Source(1):

• Scientific Literature