(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol

C13H19NO5 — CID 131865322

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol
SMILESCc1cccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C13H19NO5/c1-7-3-2-4-8(5-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13?/m1/s1
InChIKeyYOGGBBKRMZRZBO-HENWMNBSSA-N
MW269.30 g/mol
LogP-0.79
Rot. Bonds3

About (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol (PubChem CID 131865322) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol
PubChem CID131865322
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol
SMILESCc1cccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C13H19NO5/c1-7-3-2-4-8(5-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13?/m1/s1
InChIKeyYOGGBBKRMZRZBO-HENWMNBSSA-N
XLogP-0.79
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol (CID 131865322) is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol is Cc1cccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol?
The InChIKey is YOGGBBKRMZRZBO-HENWMNBSSA-N. The full InChI is InChI=1S/C13H19NO5/c1-7-3-2-4-8(5-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol has a molecular weight of 269.30 g/mol, XLogP of -0.79, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol is sourced from PubChem (CID 131865322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).