1-beta-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide 5'-phosphate dilithium salt

ID: ALA3249841

Chembl Id: CHEMBL3249841

Cas Number: 66983-94-6

PubChem CID: 71752067

Max Phase: Preclinical

Molecular Formula: C8H11Li2N4O8P

Molecular Weight: 324.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)n1.[Li+].[Li+]

Standard InChI:  InChI=1S/C8H13N4O8P.2Li/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18;;/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18);;/q;2*+1/p-2/t3-,4-,5-,8-;;/m1../s1

Standard InChI Key:  SIMMZIYZANJRNU-DAVOPPATSA-L

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: 324.19

Molecular Weight (Monoisotopic): 324.0471

AlogP: -2.89

#Rotatable Bonds: 5

Polar Surface Area: 190.25

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.22

CX Basic pKa: ┄

CX LogP: -2.92

CX LogD: -6.37

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.35

Np Likeness Score: 0.79

References

1. Allen LB, Boswell KH, Khwaja TA, Meyer RB, Sidwell RW, Witkowski JT, Christensen LF, Robins RK..  (1978)  Synthesis and antiviral acticity of some phosphates of the broad-spectrum antiviral nucleoside, 1-beta-D-ribofuranosyl-1,2,4-triazole-3-carboxamide (ribavirin).,  21  (8): [PMID:211234] [10.1021/jm00206a005]

Source

Source(1):

• Scientific Literature