(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol

C20H21N3O5S — CID 46229189

IUPAC(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2cccc(Cc3nnc(-c4cccnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H21N3O5S/c24-10-14-16(25)17(26)18(27)19(28-14)12-4-1-3-11(7-12)8-15-22-23-20(29-15)13-5-2-6-21-9-13/h1-7,9,14,16-19,24-27H,8,10H2/t14-,16-,17+,18-,19-/m1/s1
InChIKeyYIBZWDUVRPLGDP-IQZDNPOKSA-N
MW415.47 g/mol
LogP0.71
Rot. Bonds5

About (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 46229189) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID46229189
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2cccc(Cc3nnc(-c4cccnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H21N3O5S/c24-10-14-16(25)17(26)18(27)19(28-14)12-4-1-3-11(7-12)8-15-22-23-20(29-15)13-5-2-6-21-9-13/h1-7,9,14,16-19,24-27H,8,10H2/t14-,16-,17+,18-,19-/m1/s1
InChIKeyYIBZWDUVRPLGDP-IQZDNPOKSA-N
XLogP0.71
TPSA128.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol (CID 46229189) is (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol is OC[C@H]1O[C@H](c2cccc(Cc3nnc(-c4cccnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is YIBZWDUVRPLGDP-IQZDNPOKSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-10-14-16(25)17(26)18(27)19(28-14)12-4-1-3-11(7-12)8-15-22-23-20(29-15)13-5-2-6-21-9-13/h1-7,9,14,16-19,24-27H,8,10H2/t14-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 415.47 g/mol, XLogP of 0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 46229189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).