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

C22H27NO6 — CID 89261047

IUPAC(2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1c(O)cc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1ccc(C2CC2)cc1
InChIInChI=1S/C22H27NO6/c23-18-14(7-11-1-3-12(4-2-11)13-5-6-13)8-15(9-16(18)25)22-21(28)20(27)19(26)17(10-24)29-22/h1-4,8-9,13,17,19-22,24-28H,5-7,10,23H2/t17-,19-,20?,21-,22+/m1/s1
InChIKeyZMRQNJPJRHZKOW-FDKRGKGCSA-N
MW401.46 g/mol
LogP0.96
Rot. Bonds5

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

(2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89261047) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89261047
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1c(O)cc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1ccc(C2CC2)cc1
InChIInChI=1S/C22H27NO6/c23-18-14(7-11-1-3-12(4-2-11)13-5-6-13)8-15(9-16(18)25)22-21(28)20(27)19(26)17(10-24)29-22/h1-4,8-9,13,17,19-22,24-28H,5-7,10,23H2/t17-,19-,20?,21-,22+/m1/s1
InChIKeyZMRQNJPJRHZKOW-FDKRGKGCSA-N
XLogP0.96
TPSA136.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267208
2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862817
(2S,3R,4R,5S,6R)-2-[3-[(4-bromophenyl)methyl]-4-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267200
2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143526179
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89260911
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267202
2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002433
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89067443
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261022
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078373
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89261047) is (2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1c(O)cc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1ccc(C2CC2)cc1.
What is the InChIKey of (2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZMRQNJPJRHZKOW-FDKRGKGCSA-N. The full InChI is InChI=1S/C22H27NO6/c23-18-14(7-11-1-3-12(4-2-11)13-5-6-13)8-15(9-16(18)25)22-21(28)20(27)19(26)17(10-24)29-22/h1-4,8-9,13,17,19-22,24-28H,5-7,10,23H2/t17-,19-,20?,21-,22+/m1/s1.
What are the key properties of (2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 401.46 g/mol, XLogP of 0.96, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89261047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).