2-(3,4-Dihydroxy-2,5-bis-hydroxymethyl-tetrahydro-furan-2-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol

ID: ALA253582

Chembl Id: CHEMBL253582

Cas Number: 57-50-1

PubChem CID: 5988

Product Number: OEM1028

Max Phase: Approved

Molecular Formula: C12H22O11

Molecular Weight: 342.30

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Sucrose | GNE-410 | NSC-406942 | S-67F | sucrose|57-50-1|saccharose|sugar|Table sugar|Cane sugar|White sugar|D-Sucrose|Rohrzucker|Saccharum|Microse|Rock candy|Amerfand|Amerfond|Confectioner's sugar|D-(+)-Saccharose|Sucrose, pure|sacarosa|D(+)-Sucrose|Sucrose, dust|D(+)-Saccharose|Sacharose|D-(+)-Sucrose|beta-D-Fructofuranosyl-alpha-D-glucopyranoside|D-Saccharose|CCRIS 2120|HSDB 500|Sucraloxum [INN-Latin]|CHEBI:17992|beta-D-Fructofuranosyl alpha-D-glucopyranoside|NCI-C56597|(+)-Sucrose|AI3-09085|Show More⌵

Canonical SMILES:  OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

Standard InChI Key:  CZMRCDWAGMRECN-UGDNZRGBSA-N

Alternative Forms

1. Parent:

   

   ALA253582

   SUCROSE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 342.30

Molecular Weight (Monoisotopic): 342.1162

AlogP: -5.40

#Rotatable Bonds: 5

Polar Surface Area: 189.53

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.84

CX Basic pKa: ┄

CX LogP: -4.53

CX LogD: -4.53

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.24

Np Likeness Score: 2.14

References

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Source

Source(10):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• Gene Expression Atlas Compounds
• Patent Bioactivity Data
• British National Formulary
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6