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

C22H22ClN3O5 — CID 46889732

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccnc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H22ClN3O5/c23-16-5-3-12(22-21(30)20(29)19(28)18(11-27)31-22)8-14(16)9-15-4-6-17(26-25-15)13-2-1-7-24-10-13/h1-8,10,18-22,27-30H,9,11H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeySDRMUEBOQBGYMX-BDHVOXNPSA-N
MW443.89 g/mol
LogP1.30
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46889732) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46889732
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccnc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H22ClN3O5/c23-16-5-3-12(22-21(30)20(29)19(28)18(11-27)31-22)8-14(16)9-15-4-6-17(26-25-15)13-2-1-7-24-10-13/h1-8,10,18-22,27-30H,9,11H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeySDRMUEBOQBGYMX-BDHVOXNPSA-N
XLogP1.30
TPSA128.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46889732) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccnc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SDRMUEBOQBGYMX-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c23-16-5-3-12(22-21(30)20(29)19(28)18(11-27)31-22)8-14(16)9-15-4-6-17(26-25-15)13-2-1-7-24-10-13/h1-8,10,18-22,27-30H,9,11H2/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 443.89 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46889732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).