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

C12H25NO9 — CID 163738845

IUPAC(2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC(CO)[C@@H](O)[C@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C12H25NO9/c13-5(3-14)8(17)6(16)1-2-21-12-11(20)10(19)9(18)7(4-15)22-12/h5-12,14-20H,1-4,13H2/t5?,6-,7?,8-,9-,10?,11?,12+/m1/s1
InChIKeyLFZQQXGHJMFTFW-LGRHBZCMSA-N
MW327.33 g/mol
LogP-4.77
Rot. Bonds8

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

(2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163738845) has the molecular formula C12H25NO9 and a molecular weight of 327.33 g/mol. Its IUPAC name is (2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163738845
Molecular FormulaC12H25NO9
Molecular Weight327.33 g/mol
Exact Mass327.15
IUPAC Name(2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC(CO)[C@@H](O)[C@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C12H25NO9/c13-5(3-14)8(17)6(16)1-2-21-12-11(20)10(19)9(18)7(4-15)22-12/h5-12,14-20H,1-4,13H2/t5?,6-,7?,8-,9-,10?,11?,12+/m1/s1
InChIKeyLFZQQXGHJMFTFW-LGRHBZCMSA-N
XLogP-4.77
TPSA186.09 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.33
LogP ≤ 5-4.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

(3R,4S,5S,6R)-2-(3-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54357604
(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
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118118080
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
(2R,3S,4R,5R,6S)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11959966
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365
(2R,5S)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70977781

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163738845) is (2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is NC(CO)[C@@H](O)[C@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)C1O.
What is the InChIKey of (2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LFZQQXGHJMFTFW-LGRHBZCMSA-N. The full InChI is InChI=1S/C12H25NO9/c13-5(3-14)8(17)6(16)1-2-21-12-11(20)10(19)9(18)7(4-15)22-12/h5-12,14-20H,1-4,13H2/t5?,6-,7?,8-,9-,10?,11?,12+/m1/s1.
What are the key properties of (2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 327.33 g/mol, XLogP of -4.77, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(3R,4R)-5-amino-3,4,6-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163738845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).