(2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H31NO12 — CID 125464394

IUPAC(2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESN[C@H](CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H31NO12/c17-6(5-27-16-14(25)12(23)10(21)8(4-19)29-16)1-2-26-15-13(24)11(22)9(20)7(3-18)28-15/h6-16,18-25H,1-5,17H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+/m1/s1
InChIKeyPXXMCKPUNXCVQZ-IICMJFJCSA-N
MW429.42 g/mol
LogP-5.66
Rot. Bonds9

About (2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 125464394) has the molecular formula C16H31NO12 and a molecular weight of 429.42 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID125464394
Molecular FormulaC16H31NO12
Molecular Weight429.42 g/mol
Exact Mass429.18
IUPAC Name(2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESN[C@H](CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H31NO12/c17-6(5-27-16-14(25)12(23)10(21)8(4-19)29-16)1-2-26-15-13(24)11(22)9(20)7(3-18)28-15/h6-16,18-25H,1-5,17H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+/m1/s1
InChIKeyPXXMCKPUNXCVQZ-IICMJFJCSA-N
XLogP-5.66
TPSA224.78 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500429.42
LogP ≤ 5-5.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3R,4S,5S,6R)-2-(3-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54357604
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 174237871
(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2R,3S,4R,5R,6S)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11959966
(2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163738845
(2R,5S)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70977781
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-methylpropoxy)oxolane-3,4-diol
CID 123699386
(2S,3R,4S,5R,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69399577

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 125464394) is (2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is N[C@H](CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PXXMCKPUNXCVQZ-IICMJFJCSA-N. The full InChI is InChI=1S/C16H31NO12/c17-6(5-27-16-14(25)12(23)10(21)8(4-19)29-16)1-2-26-15-13(24)11(22)9(20)7(3-18)28-15/h6-16,18-25H,1-5,17H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 429.42 g/mol, XLogP of -5.66, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[(3R)-3-amino-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 125464394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).