1-((2R,4R)-tetrahydro-4-hydroxyfuran-2-yl)pyrimidine-2,4(1H,3H)-dione

ID: ALA1823507

Chembl Id: CHEMBL1823507

PubChem CID: 54768280

Max Phase: Preclinical

Molecular Formula: C8H10N2O4

Molecular Weight: 198.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1ccn([C@H]2C[C@@H](O)CO2)c(=O)[nH]1

Standard InChI:  InChI=1S/C8H10N2O4/c11-5-3-7(14-4-5)10-2-1-6(12)9-8(10)13/h1-2,5,7,11H,3-4H2,(H,9,12,13)/t5-,7-/m1/s1

Standard InChI Key:  KAEBFKWFWQMLIO-IYSWYEEDSA-N

Alternative Forms

1. Parent:

   

   ALA1823507

   1-[(2R,4R)-4-hydroxytetrahydrofuran-2-yl]pyrimidine-2,4-dione

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: 198.18

Molecular Weight (Monoisotopic): 198.0641

AlogP: -1.18

#Rotatable Bonds: 1

Polar Surface Area: 84.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.71

CX Basic pKa: ┄

CX LogP: -0.88

CX LogD: -0.89

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.59

Np Likeness Score: 0.63

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