(2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

C11H23NO5 — CID 70497751

IUPAC(2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
SMILESCCCCN[C@H]1[C@@H](O)[C@@H](OC)O[C@H](CO)[C@H]1O
InChIInChI=1S/C11H23NO5/c1-3-4-5-12-8-9(14)7(6-13)17-11(16-2)10(8)15/h7-15H,3-6H2,1-2H3/t7-,8-,9-,10-,11+/m1/s1
InChIKeyXHUSMXVSUFEJCX-ILAIQSSSSA-N
MW249.31 g/mol
LogP-1.17
Rot. Bonds6

About (2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

(2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol (PubChem CID 70497751) has the molecular formula C11H23NO5 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
PubChem CID70497751
Molecular FormulaC11H23NO5
Molecular Weight249.31 g/mol
Exact Mass249.16
IUPAC Name(2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
SMILESCCCCN[C@H]1[C@@H](O)[C@@H](OC)O[C@H](CO)[C@H]1O
InChIInChI=1S/C11H23NO5/c1-3-4-5-12-8-9(14)7(6-13)17-11(16-2)10(8)15/h7-15H,3-6H2,1-2H3/t7-,8-,9-,10-,11+/m1/s1
InChIKeyXHUSMXVSUFEJCX-ILAIQSSSSA-N
XLogP-1.17
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5S,6S)-4-(7-aminoheptylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 11601952
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993
N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]acetamide
CID 130460609
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The IUPAC name of (2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol (CID 70497751) is (2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The canonical SMILES for (2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol is CCCCN[C@H]1[C@@H](O)[C@@H](OC)O[C@H](CO)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
The InChIKey is XHUSMXVSUFEJCX-ILAIQSSSSA-N. The full InChI is InChI=1S/C11H23NO5/c1-3-4-5-12-8-9(14)7(6-13)17-11(16-2)10(8)15/h7-15H,3-6H2,1-2H3/t7-,8-,9-,10-,11+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol?
(2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol has a molecular weight of 249.31 g/mol, XLogP of -1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-4-(butylamino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol is sourced from PubChem (CID 70497751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).