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

C21H25F2NO5 — CID 89261051

IUPAC(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1cc(F)c(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1
InChIInChI=1S/C21H25F2NO5/c1-2-10-5-14(22)13(15(23)6-10)8-12-7-11(3-4-16(12)24)21-20(28)19(27)18(26)17(9-25)29-21/h3-7,17-21,25-28H,2,8-9,24H2,1H3/t17-,18-,19+,20?,21+/m1/s1
InChIKeySTKKTTWGPAYHPM-BKUVARHGSA-N
MW409.43 g/mol
LogP1.22
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89261051) has the molecular formula C21H25F2NO5 and a molecular weight of 409.43 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-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-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89261051
Molecular FormulaC21H25F2NO5
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1cc(F)c(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1
InChIInChI=1S/C21H25F2NO5/c1-2-10-5-14(22)13(15(23)6-10)8-12-7-11(3-4-16(12)24)21-20(28)19(27)18(26)17(9-25)29-21/h3-7,17-21,25-28H,2,8-9,24H2,1H3/t17-,18-,19+,20?,21+/m1/s1
InChIKeySTKKTTWGPAYHPM-BKUVARHGSA-N
XLogP1.22
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,3S,5S)-5-(4-amino-2,5-difluorophenyl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 44421141
(2S,3S,5S)-5-(4-amino-2-fluorophenyl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 44421142
(2R,3S,5R)-5-(4-amino-2,5-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol
CID 10705513
4-(beta-d-Ribofuranosyl) aminobenzene
CID 69975757
p-Aminophenyl-beta-glucose
CID 129830071
p-Aminophenyl-beta-galactose
CID 129846831
(2R,3S,5R)-5-(4-amino-2-fluoro-phenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 456289
(2R,4R,6S)-2-[4-amino-3-[(2,6-difluoro-4-methylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 68203958
(2R,4R,6S)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 68204104
(2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89260775
(2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89260777
(2S,3R,5S,6R)-2-[4-amino-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89260919

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-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-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89261051) is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-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-ethyl-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-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1cc(F)c(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is STKKTTWGPAYHPM-BKUVARHGSA-N. The full InChI is InChI=1S/C21H25F2NO5/c1-2-10-5-14(22)13(15(23)6-10)8-12-7-11(3-4-16(12)24)21-20(28)19(27)18(26)17(9-25)29-21/h3-7,17-21,25-28H,2,8-9,24H2,1H3/t17-,18-,19+,20?,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 409.43 g/mol, XLogP of 1.22, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89261051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).