4-amino-1-((2R,4R)-tetrahydro-4-hydroxyfuran-2-yl)pyrimidin-2(1H)-one

ID: ALA1821745

Chembl Id: CHEMBL1821745

PubChem CID: 54768283

Max Phase: Preclinical

Molecular Formula: C8H11N3O3

Molecular Weight: 197.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccn([C@H]2C[C@@H](O)CO2)c(=O)n1

Standard InChI:  InChI=1S/C8H11N3O3/c9-6-1-2-11(8(13)10-6)7-3-5(12)4-14-7/h1-2,5,7,12H,3-4H2,(H2,9,10,13)/t5-,7-/m1/s1

Standard InChI Key:  RBMLXEFQJQPSGL-IYSWYEEDSA-N

Alternative Forms

1. Parent:

   

   ALA1821745

   4-amino-1-[(2R,4R)-4-hydroxytetrahydrofuran-2-yl]pyrimidin-2-one

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: 197.19

Molecular Weight (Monoisotopic): 197.0800

AlogP: -0.89

#Rotatable Bonds: 1

Polar Surface Area: 90.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.27

CX LogD: -1.27

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.61

Np Likeness Score: 0.93

References

1. Toti KS, Derudas M, McGuigan C, Balzarini J, Van Calenbergh S..  (2011)  Synthesis and antiviral evaluation of α-L-2'-deoxythreofuranosyl nucleosides.,  46  (9): [PMID:21664010] [10.1016/j.ejmech.2011.05.036]

Source

Source(1):

• Scientific Literature