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

C21H25F2NO6 — CID 89261029

IUPAC(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1cc(F)c(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2N)c(F)c1
InChIInChI=1S/C21H25F2NO6/c1-2-29-12-7-14(22)13(15(23)8-12)6-11-5-10(3-4-16(11)24)21-20(28)19(27)18(26)17(9-25)30-21/h3-5,7-8,17-21,25-28H,2,6,9,24H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyQHFPYIDKQDJOGC-ADAARDCZSA-N
MW425.43 g/mol
LogP1.05
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89261029) has the molecular formula C21H25F2NO6 and a molecular weight of 425.43 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89261029
Molecular FormulaC21H25F2NO6
Molecular Weight425.43 g/mol
Exact Mass425.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1cc(F)c(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2N)c(F)c1
InChIInChI=1S/C21H25F2NO6/c1-2-29-12-7-14(22)13(15(23)8-12)6-11-5-10(3-4-16(11)24)21-20(28)19(27)18(26)17(9-25)30-21/h3-5,7-8,17-21,25-28H,2,6,9,24H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyQHFPYIDKQDJOGC-ADAARDCZSA-N
XLogP1.05
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89261029) is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1cc(F)c(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2N)c(F)c1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QHFPYIDKQDJOGC-ADAARDCZSA-N. The full InChI is InChI=1S/C21H25F2NO6/c1-2-29-12-7-14(22)13(15(23)8-12)6-11-5-10(3-4-16(11)24)21-20(28)19(27)18(26)17(9-25)30-21/h3-5,7-8,17-21,25-28H,2,6,9,24H2,1H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 425.43 g/mol, XLogP of 1.05, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethoxy-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89261029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).