1-((2R,4R)-tetrahydro-4-hydroxyfuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA1823506

Chembl Id: CHEMBL1823506

PubChem CID: 46913823

Max Phase: Preclinical

Molecular Formula: C9H12N2O4

Molecular Weight: 212.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@@H](O)CO2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C9H12N2O4/c1-5-3-11(9(14)10-8(5)13)7-2-6(12)4-15-7/h3,6-7,12H,2,4H2,1H3,(H,10,13,14)/t6-,7-/m1/s1

Standard InChI Key:  IVRVAANQRDJDJX-RNFRBKRXSA-N

Alternative Forms

1. Parent:

   

   ALA1823506

   1-[(2R,4R)-4-hydroxytetrahydrofuran-2-yl]-5-methyl-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: 212.21

Molecular Weight (Monoisotopic): 212.0797

AlogP: -0.88

#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: 9.96

CX Basic pKa: ┄

CX LogP: -0.49

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.63

Np Likeness Score: 0.44

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