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

C21H23NO5 — CID 89067443

IUPAC(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2N)cc1
InChIInChI=1S/C21H23NO5/c1-2-12-3-5-13(6-4-12)9-15-10-14(7-8-16(15)22)21-20(26)19(25)18(24)17(11-23)27-21/h1,3-8,10,17-21,23-26H,9,11,22H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyPVHJLZOSPRRQRE-ADAARDCZSA-N
MW369.42 g/mol
LogP0.36
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89067443) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89067443
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2N)cc1
InChIInChI=1S/C21H23NO5/c1-2-12-3-5-13(6-4-12)9-15-10-14(7-8-16(15)22)21-20(26)19(25)18(24)17(11-23)27-21/h1,3-8,10,17-21,23-26H,9,11,22H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyPVHJLZOSPRRQRE-ADAARDCZSA-N
XLogP0.36
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154283673
(2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261040
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylsulfonylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89322171
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139468409
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261022
2-[(4-ethynylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;methane;oxolane
CID 143401080
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415
2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
CID 58587512
(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
2-[[4-(hydroxymethyl)phenyl]methyl]-4-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143574228
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
2-benzyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771636

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89067443) is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)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-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is C#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2N)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PVHJLZOSPRRQRE-ADAARDCZSA-N. The full InChI is InChI=1S/C21H23NO5/c1-2-12-3-5-13(6-4-12)9-15-10-14(7-8-16(15)22)21-20(26)19(25)18(24)17(11-23)27-21/h1,3-8,10,17-21,23-26H,9,11,22H2/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 369.42 g/mol, XLogP of 0.36, 4 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-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89067443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).