ID: ALA609533

Max Phase: Preclinical

Molecular Formula: C9H13N3O5

Molecular Weight: 243.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1OC(c2n[nH]c(C(N)=O)c2O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C9H13N3O5/c1-2-5(13)7(15)8(17-2)3-6(14)4(9(10)16)12-11-3/h2,5,7-8,13-15H,1H3,(H2,10,16)(H,11,12)/t2-,5-,7-,8?/m1/s1

Standard InChI Key:  ZDFJFGFVFKMTSC-DVTKSOTASA-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: 243.22

Molecular Weight (Monoisotopic): 243.0855

AlogP: -1.60

#Rotatable Bonds: 2

Polar Surface Area: 141.69

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.16

CX Basic pKa:

CX LogP: -1.45

CX LogD: -2.89

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.42

Np Likeness Score: 0.86

References

1. Chen X, Schneller SW, Ikeda S, Snoeck R, Andrei G, Balzarini J, De Clercq E..  (1993)  Synthesis and antiviral activity of 5'-deoxypyrazofurin.,  36  (23): [PMID:8246242] [10.1021/jm00075a030]

Source

Source(1):

• Scientific Literature