(1R,3S,4R,5S)-1-(6-amino-9H-purin-9-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexan-3-ol

ID: ALA5285935

Chembl Id: CHEMBL5285935

Max Phase: Preclinical

Molecular Formula: C12H15N5O2

Molecular Weight: 261.29

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@]12C[C@H](O)[C@@H](CO)[C@@H]1C2

Standard InChI:  InChI=1S/C12H15N5O2/c13-10-9-11(15-4-14-10)17(5-16-9)12-1-7(12)6(3-18)8(19)2-12/h4-8,18-19H,1-3H2,(H2,13,14,15)/t6-,7-,8-,12+/m0/s1

Standard InChI Key:  OXVNWUDHLNBZRB-GLTNYXDESA-N

Alternative Forms

1. Parent:

   

   ALA5285935

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 261.29

Molecular Weight (Monoisotopic): 261.1226

AlogP: -0.50

#Rotatable Bonds: 2

Polar Surface Area: 110.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.71

CX LogP: -1.63

CX LogD: -1.63

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: 1.11

References

1. Jacobson KA, Salmaso V, Suresh RR, Tosh DK..  (2021)  Expanding the repertoire of methanocarba nucleosides from purinergic signaling to diverse targets.,  12  (11.0): [PMID:34825182] [10.1039/D1MD00167A]

Source

Source(1):

• Scientific Literature