(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(nonyloxy)tetrahydro-2H-pyran-3,4,5-triol

ID: ALA490225

Cas Number: 69984-73-2

PubChem CID: 155448

Product Number: N111859, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H30O6

Molecular Weight: 306.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C15H30O6/c1-2-3-4-5-6-7-8-9-20-15-14(19)13(18)12(17)11(10-16)21-15/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15-/m1/s1

Standard InChI Key:  QFAPUKLCALRPLH-UXXRCYHCSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.3985    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    0.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    1.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    0.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -1.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -2.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 16  1  1
  1 20  1  0
  2  3  1  0
  2 17  1  6
  3  4  1  0
  3 18  1  1
  4  5  1  0
  4 19  1  6
  5  6  1  1
  5 20  1  0
  6 21  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA490225

   Nonyl β-D-glucopyranoside

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: 306.40

Molecular Weight (Monoisotopic): 306.2042

AlogP: 0.55

#Rotatable Bonds: 10

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.21

CX Basic pKa: ┄

CX LogP: 1.26

CX LogD: 1.26

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.44

Np Likeness Score: 1.73

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