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

C20H23F2NO6 — CID 89261032

IUPAC(2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1F
InChIInChI=1S/C20H23F2NO6/c1-28-13-5-3-9(15(21)16(13)22)6-11-7-10(2-4-12(11)23)20-19(27)18(26)17(25)14(8-24)29-20/h2-5,7,14,17-20,24-27H,6,8,23H2,1H3/t14-,17-,18+,19?,20+/m1/s1
InChIKeyRBQXEKFPXSUQAK-YSXQTRAESA-N
MW411.40 g/mol
LogP0.66
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89261032) has the molecular formula C20H23F2NO6 and a molecular weight of 411.40 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89261032
Molecular FormulaC20H23F2NO6
Molecular Weight411.40 g/mol
Exact Mass411.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1F
InChIInChI=1S/C20H23F2NO6/c1-28-13-5-3-9(15(21)16(13)22)6-11-7-10(2-4-12(11)23)20-19(27)18(26)17(25)14(8-24)29-20/h2-5,7,14,17-20,24-27H,6,8,23H2,1H3/t14-,17-,18+,19?,20+/m1/s1
InChIKeyRBQXEKFPXSUQAK-YSXQTRAESA-N
XLogP0.66
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 50.66
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-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89261032) is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1F.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RBQXEKFPXSUQAK-YSXQTRAESA-N. The full InChI is InChI=1S/C20H23F2NO6/c1-28-13-5-3-9(15(21)16(13)22)6-11-7-10(2-4-12(11)23)20-19(27)18(26)17(25)14(8-24)29-20/h2-5,7,14,17-20,24-27H,6,8,23H2,1H3/t14-,17-,18+,19?,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 411.40 g/mol, XLogP of 0.66, 5 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-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89261032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).