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

C21H26ClN3O6 — CID 46889775

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-morpholin-4-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCOCC4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H26ClN3O6/c22-15-3-1-12(21-20(29)19(28)18(27)16(11-26)31-21)9-13(15)10-14-2-4-17(24-23-14)25-5-7-30-8-6-25/h1-4,9,16,18-21,26-29H,5-8,10-11H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyYVFVVRMUAZLTFC-RQXATKFSSA-N
MW451.91 g/mol
LogP0.07
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-morpholin-4-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46889775) has the molecular formula C21H26ClN3O6 and a molecular weight of 451.91 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-morpholin-4-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-morpholin-4-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46889775
Molecular FormulaC21H26ClN3O6
Molecular Weight451.91 g/mol
Exact Mass451.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-morpholin-4-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCOCC4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H26ClN3O6/c22-15-3-1-12(21-20(29)19(28)18(27)16(11-26)31-21)9-13(15)10-14-2-4-17(24-23-14)25-5-7-30-8-6-25/h1-4,9,16,18-21,26-29H,5-8,10-11H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyYVFVVRMUAZLTFC-RQXATKFSSA-N
XLogP0.07
TPSA128.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-morpholin-4-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-morpholin-4-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-morpholin-4-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46889775) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-morpholin-4-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-morpholin-4-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-morpholin-4-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCOCC4)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-morpholin-4-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YVFVVRMUAZLTFC-RQXATKFSSA-N. The full InChI is InChI=1S/C21H26ClN3O6/c22-15-3-1-12(21-20(29)19(28)18(27)16(11-26)31-21)9-13(15)10-14-2-4-17(24-23-14)25-5-7-30-8-6-25/h1-4,9,16,18-21,26-29H,5-8,10-11H2/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-morpholin-4-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-morpholin-4-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 451.91 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-morpholin-4-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46889775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).