(3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H23F2NO5 — CID 89261028

IUPAC(3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(F)c(Cc2cc(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1
InChIInChI=1S/C20H23F2NO5/c1-9-4-13(21)12(14(22)5-9)7-11-6-10(2-3-15(11)23)20-19(27)18(26)17(25)16(8-24)28-20/h2-6,16-20,24-27H,7-8,23H2,1H3/t16-,17-,18+,19?,20?/m1/s1
InChIKeyBWUDCKWOQLXJBN-UYUJGIFYSA-N
MW395.40 g/mol
LogP0.96
Rot. Bonds4

About (3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89261028) has the molecular formula C20H23F2NO5 and a molecular weight of 395.40 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89261028
Molecular FormulaC20H23F2NO5
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name(3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(F)c(Cc2cc(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1
InChIInChI=1S/C20H23F2NO5/c1-9-4-13(21)12(14(22)5-9)7-11-6-10(2-3-15(11)23)20-19(27)18(26)17(25)16(8-24)28-20/h2-6,16-20,24-27H,7-8,23H2,1H3/t16-,17-,18+,19?,20?/m1/s1
InChIKeyBWUDCKWOQLXJBN-UYUJGIFYSA-N
XLogP0.96
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89261028) is (3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(F)c(Cc2cc(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1.
What is the InChIKey of (3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BWUDCKWOQLXJBN-UYUJGIFYSA-N. The full InChI is InChI=1S/C20H23F2NO5/c1-9-4-13(21)12(14(22)5-9)7-11-6-10(2-3-15(11)23)20-19(27)18(26)17(25)16(8-24)28-20/h2-6,16-20,24-27H,7-8,23H2,1H3/t16-,17-,18+,19?,20?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 395.40 g/mol, XLogP of 0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89261028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).