(2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol

C13H26NO9+ — CID 134969655

IUPAC(2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol
SMILESCC1[NH2+][C@@H](C(O)C2C(O)[C@H](O)OC(CO)[C@@H]2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C13H25NO9/c1-3-7(16)12(21)11(20)6(14-3)9(18)5-8(17)4(2-15)23-13(22)10(5)19/h3-22H,2H2,1H3/p+1/t3?,4?,5?,6-,7-,8-,9?,10?,11?,12?,13+/m0/s1
InChIKeyYYLIPIZSWXIBMO-MQNDBOPNSA-O
MW340.35 g/mol
LogP-6.19
Rot. Bonds3

About (2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol

(2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol (PubChem CID 134969655) has the molecular formula C13H26NO9+ and a molecular weight of 340.35 g/mol. Its IUPAC name is (2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol
PubChem CID134969655
Molecular FormulaC13H26NO9+
Molecular Weight340.35 g/mol
Exact Mass340.16
IUPAC Name(2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol
SMILESCC1[NH2+][C@@H](C(O)C2C(O)[C@H](O)OC(CO)[C@@H]2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C13H25NO9/c1-3-7(16)12(21)11(20)6(14-3)9(18)5-8(17)4(2-15)23-13(22)10(5)19/h3-22H,2H2,1H3/p+1/t3?,4?,5?,6-,7-,8-,9?,10?,11?,12?,13+/m0/s1
InChIKeyYYLIPIZSWXIBMO-MQNDBOPNSA-O
XLogP-6.19
TPSA187.68 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.35
LogP ≤ 5-6.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Glucose beta-1,3-isofagamine
CID 4369540
(3r,4r,5r)-3-Hydroxy-5-(Hydroxymethyl)piperidin-4-Yl Beta-D-Glucopyranoside
CID 5288612
(2R,3R,4S,5S,6R)-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-1-ium-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24916936
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-2,3-dihydroxy-5-(hydroxymethyl)piperidin-1-ium-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72200738
(2S,3R,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72200793
(2R,3S,4S,5S,6R)-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-1-ium-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 117071766
(2S,3S,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 117072320
(2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol
CID 154699974
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide
CID 57382001
(2R,3S,4S,5R,6R)-2-[(2-ethylhexylamino)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
CID 10983294
N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxan-3-yl]acetamide
CID 57018158
(2S,3R,4S)-4-[(S)-(3,4-dihydroxypyrrolidin-2-yl)-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 44382346

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol (CID 134969655) is (2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol is CC1[NH2+][C@@H](C(O)C2C(O)[C@H](O)OC(CO)[C@@H]2O)C(O)C(O)[C@H]1O.
What is the InChIKey of (2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol?
The InChIKey is YYLIPIZSWXIBMO-MQNDBOPNSA-O. The full InChI is InChI=1S/C13H25NO9/c1-3-7(16)12(21)11(20)6(14-3)9(18)5-8(17)4(2-15)23-13(22)10(5)19/h3-22H,2H2,1H3/p+1/t3?,4?,5?,6-,7-,8-,9?,10?,11?,12?,13+/m0/s1.
What are the key properties of (2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol?
(2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol has a molecular weight of 340.35 g/mol, XLogP of -6.19, 3 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol is sourced from PubChem (CID 134969655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).