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

C14H21NO5 — CID 71770444

IUPAC(2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H21NO5/c16-8-11-13(18)14(19)12(17)10(20-11)7-15-6-9-4-2-1-3-5-9/h1-5,10-19H,6-8H2/t10-,11+,12-,13+,14+/m0/s1
InChIKeyHMCKNCPUDMTPEK-MEBFFEOJSA-N
MW283.32 g/mol
LogP-1.38
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71770444) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71770444
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H21NO5/c16-8-11-13(18)14(19)12(17)10(20-11)7-15-6-9-4-2-1-3-5-9/h1-5,10-19H,6-8H2/t10-,11+,12-,13+,14+/m0/s1
InChIKeyHMCKNCPUDMTPEK-MEBFFEOJSA-N
XLogP-1.38
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71770444) is (2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HMCKNCPUDMTPEK-MEBFFEOJSA-N. The full InChI is InChI=1S/C14H21NO5/c16-8-11-13(18)14(19)12(17)10(20-11)7-15-6-9-4-2-1-3-5-9/h1-5,10-19H,6-8H2/t10-,11+,12-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 283.32 g/mol, XLogP of -1.38, 5 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-[(benzylamino)methyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71770444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).