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

C12H17NO5 — CID 13318590

IUPAC(3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@H]1OC(O)[C@@H](Nc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H17NO5/c14-6-8-10(15)11(16)9(12(17)18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9+,10-,11-,12?/m1/s1
InChIKeyBUDGGBNBIWFSHZ-JWISSMICSA-N
MW255.27 g/mol
LogP-1.10
Rot. Bonds3

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

(3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 13318590) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID13318590
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@H]1OC(O)[C@@H](Nc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H17NO5/c14-6-8-10(15)11(16)9(12(17)18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9+,10-,11-,12?/m1/s1
InChIKeyBUDGGBNBIWFSHZ-JWISSMICSA-N
XLogP-1.10
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol (CID 13318590) is (3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol is OC[C@H]1OC(O)[C@@H](Nc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is BUDGGBNBIWFSHZ-JWISSMICSA-N. The full InChI is InChI=1S/C12H17NO5/c14-6-8-10(15)11(16)9(12(17)18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9+,10-,11-,12?/m1/s1.
What are the key properties of (3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol?
(3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 255.27 g/mol, XLogP of -1.10, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-3-anilino-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 13318590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).