[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

C14H28N2O11 — CID 174812215

IUPAC[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H15NO6.C6H13NO5/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;7-3-5(10)4(9)2(1-8)12-6(3)11/h4-8,10,12-13H,2,9H2,1H3;2-6,8-11H,1,7H2/t4-,5-,6-,7-,8?;2-,3-,4-,5-,6?/m11/s1
InChIKeyZVBGKXNSWMFZIH-XHTRDUGNSA-N
MW400.38 g/mol
LogP-5.94
Rot. Bonds3

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

[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 174812215) has the molecular formula C14H28N2O11 and a molecular weight of 400.38 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID174812215
Molecular FormulaC14H28N2O11
Molecular Weight400.38 g/mol
Exact Mass400.17
IUPAC Name[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H15NO6.C6H13NO5/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;7-3-5(10)4(9)2(1-8)12-6(3)11/h4-8,10,12-13H,2,9H2,1H3;2-6,8-11H,1,7H2/t4-,5-,6-,7-,8?;2-,3-,4-,5-,6?/m11/s1
InChIKeyZVBGKXNSWMFZIH-XHTRDUGNSA-N
XLogP-5.94
TPSA238.41 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500400.38
LogP ≤ 5-5.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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

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Related Compounds

[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid
CID 174924869
[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
CID 174926111
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
CID 175147018
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;carbonic acid
CID 66583672
(2R,3R,4S,5R,6S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7568496
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 162091299
(4R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58456000
(5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67457513
(2S,3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 6551011
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2,3,4,5-tetrahydroxyhexanal
CID 174516749
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;sulfane
CID 174539806

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol (CID 174812215) is [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol is CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is ZVBGKXNSWMFZIH-XHTRDUGNSA-N. The full InChI is InChI=1S/C8H15NO6.C6H13NO5/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;7-3-5(10)4(9)2(1-8)12-6(3)11/h4-8,10,12-13H,2,9H2,1H3;2-6,8-11H,1,7H2/t4-,5-,6-,7-,8?;2-,3-,4-,5-,6?/m11/s1.
What are the key properties of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol?
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 400.38 g/mol, XLogP of -5.94, 3 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 174812215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).