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

C13H19NO6 — CID 91330267

IUPAC(3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC(c1ccccc1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19NO6/c14-9(6-3-1-2-4-7(6)16)13-12(19)11(18)10(17)8(5-15)20-13/h1-4,8-13,15-19H,5,14H2/t8-,9?,10-,11+,12-,13?/m1/s1
InChIKeyBGOUVWWIHGEWCK-QDEWEPPJSA-N
MW285.30 g/mol
LogP-1.77
Rot. Bonds3

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

(3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 91330267) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID91330267
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name(3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC(c1ccccc1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19NO6/c14-9(6-3-1-2-4-7(6)16)13-12(19)11(18)10(17)8(5-15)20-13/h1-4,8-13,15-19H,5,14H2/t8-,9?,10-,11+,12-,13?/m1/s1
InChIKeyBGOUVWWIHGEWCK-QDEWEPPJSA-N
XLogP-1.77
TPSA136.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 91330267) is (3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol is NC(c1ccccc1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BGOUVWWIHGEWCK-QDEWEPPJSA-N. The full InChI is InChI=1S/C13H19NO6/c14-9(6-3-1-2-4-7(6)16)13-12(19)11(18)10(17)8(5-15)20-13/h1-4,8-13,15-19H,5,14H2/t8-,9?,10-,11+,12-,13?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 285.30 g/mol, XLogP of -1.77, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-2-[amino-(2-hydroxyphenyl)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 91330267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).