ID: ALA308774

Max Phase: Preclinical

Molecular Formula: C18H32N4O12

Molecular Weight: 496.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(O)CCN1[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O.O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/2C9H16N2O6/c12-4-3-17-8(7(15)6(4)14)11-2-1-5(13)10-9(11)16;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h2*4-8,12-15H,1-3H2,(H,10,16)/t2*4-,5?,6-,7-,8-/m11/s1

Standard InChI Key:  YCXCKRQXOGRLNA-YONAYFMVSA-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: 496.47

Molecular Weight (Monoisotopic): 496.2017

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Kelley JA, Driscoll JS, McCormack JJ, Roth JS, Marquez VE..  (1986)  Furanose-pyranose isomerization of reduced pyrimidine and cyclic urea ribosides.,  29  (11): [PMID:3783592] [10.1021/jm00161a034]

Source

Source(1):

• Scientific Literature