ID: ALA2368643

Max Phase: Preclinical

Molecular Formula: C9H9FN2O6

Molecular Weight: 260.18

Molecule Type: Small molecule

Representations

Synonyms (1): Ribofuranuronic Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O

Standard InChI:  InChI=1S/C9H9FN2O6/c10-3-2-12(9(17)11-7(3)14)5-1-4(13)6(18-5)8(15)16/h2,4-6,13H,1H2,(H,15,16)(H,11,14,17)/t4-,5+,6-/m0/s1

Standard InChI Key:  OHKLEIJCOJXRTB-JKUQZMGJSA-N

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

Properties

Molecular Weight: 260.18

Molecular Weight (Monoisotopic): 260.0445

AlogP: -1.59

#Rotatable Bonds: 2

Polar Surface Area: 121.62

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.36

CX Basic pKa:

CX LogP: -0.99

CX LogD: -4.49

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.59

Np Likeness Score: 0.30

References

1. Henn TF, Garnett MC, Chhabra SR, Bycroft BW, Baldwin RW..  (1993)  Synthesis of 2'-deoxyuridine and 5-fluoro-2'-deoxyuridine derivatives and evaluation in antibody targeting studies.,  36  (11): [PMID:8496926] [10.1021/jm00063a007]

2. Schinazi RF, Chen MS, Prusoff WH..  (1978)  Synthesis and biological activities of some uronic acids, uronates, uronamides, and urononitriles of pyrimidine nucleosides.,  21  (11): [PMID:214555] [10.1021/jm00209a010]

3. Schinazi RF, Chen MS, Prusoff WH..  (1978)  Synthesis and biological activities of some uronic acids, uronates, uronamides, and urononitriles of pyrimidine nucleosides.,  21  (11): [PMID:214555] [10.1021/jm00209a010]

Source

Source(1):

• Scientific Literature