((1R,3S)-3-((6-amino-9H-purin-9-yl)methyl)cyclopentyl)methanol

ID: ALA3828400

Chembl Id: CHEMBL3828400

PubChem CID: 10467149

Max Phase: Preclinical

Molecular Formula: C12H17N5O

Molecular Weight: 247.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2C[C@H]1CC[C@@H](CO)C1

Standard InChI:  InChI=1S/C12H17N5O/c13-11-10-12(15-6-14-11)17(7-16-10)4-8-1-2-9(3-8)5-18/h6-9,18H,1-5H2,(H2,13,14,15)/t8-,9+/m0/s1

Standard InChI Key:  XHOHQNKDKDZWHE-DTWKUNHWSA-N

Alternative Forms

1. Parent:

   

   ALA3828400

   [(1R,3S)-3-[(6-aminopurin-9-yl)methyl]cyclopentyl]methanol

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: 247.30

Molecular Weight (Monoisotopic): 247.1433

AlogP: 0.82

#Rotatable Bonds: 3

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.80

CX LogP: 0.29

CX LogD: 0.29

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: 0.11

References

1. Wróblewski AE, Głowacka IE, Piotrowska DG..  (2016)  1'-Homonucleosides and their structural analogues: A review.,  118  [PMID:27128178] [10.1016/j.ejmech.2016.04.034]

Source

Source(1):

• Scientific Literature