(2S,3R,4S,5R,6R)-methyl 3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylate

ID: ALA490226

Cas Number: 18490-93-2

PubChem CID: 7195798

Max Phase: Preclinical

Molecular Formula: C7H12O7

Molecular Weight: 208.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3+,4+,5-,6+/m0/s1

Standard InChI Key:  DICCNWCUKCYGNF-SXUWKVJYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.8827   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    1.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    1.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -0.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -1.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 10  1  0
  1 14  1  1
  2  3  1  0
  2 13  1  6
  3 11  1  0
  3 12  1  1
 11  4  1  1
  5  6  1  1
  5 10  1  0
 11  5  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA490226

   Methyl Beta-D-Galactopyranuronate

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: 208.17

Molecular Weight (Monoisotopic): 208.0583

AlogP: -3.04

#Rotatable Bonds: 1

Polar Surface Area: 116.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.28

CX Basic pKa: ┄

CX LogP: -2.47

CX LogD: -2.47

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.34

Np Likeness Score: 1.86

References

1. Randhawa P, Farasati NA, Huang Y..  (2007)  BK Virus replication in vitro: limited effect of drugs interfering with viral uptake and intracellular transport.,  51  (12): [PMID:17893158] [10.1128/aac.00843-07]

Source

Source(1):

• Scientific Literature