(2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol

C10H20NO7+ — CID 134969691

IUPAC(2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOCC1O[C@@H](O)C(C2[NH2+]CC(O)C2O)C(O)[C@@H]1O
InChIInChI=1S/C10H19NO7/c12-2-4-8(15)9(16)5(10(17)18-4)6-7(14)3(13)1-11-6/h3-17H,1-2H2/p+1/t3?,4?,5?,6?,7?,8-,9?,10-/m1/s1
InChIKeyXYMGJHIUSBWMQG-QYJCKWBGSA-O
MW266.27 g/mol
LogP-5.30
Rot. Bonds2

About (2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol

(2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 134969691) has the molecular formula C10H20NO7+ and a molecular weight of 266.27 g/mol. Its IUPAC name is (2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID134969691
Molecular FormulaC10H20NO7+
Molecular Weight266.27 g/mol
Exact Mass266.12
IUPAC Name(2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOCC1O[C@@H](O)C(C2[NH2+]CC(O)C2O)C(O)[C@@H]1O
InChIInChI=1S/C10H19NO7/c12-2-4-8(15)9(16)5(10(17)18-4)6-7(14)3(13)1-11-6/h3-17H,1-2H2/p+1/t3?,4?,5?,6?,7?,8-,9?,10-/m1/s1
InChIKeyXYMGJHIUSBWMQG-QYJCKWBGSA-O
XLogP-5.30
TPSA147.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.27
LogP ≤ 5-5.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5S,6R)-2-((2R,3R,4R,5R)-4-hydroxy-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-3-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 10246556
(2R,3R,4S,5R)-2-[(2S)-2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-hydroxyethoxy]oxane-3,4,5-triol
CID 15489823
(2R,3R,4S,5S,6R)-2-[(2S)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162959756
(2S,3R,4S,5S,6R)-2-[[(1R,2R,5R,6R,7R,8R)-6,7-dihydroxy-1,5-bis(hydroxymethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72199476
(2S,3R,4S)-4-[(S)-(3,4-dihydroxypyrrolidin-2-yl)-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 44382346
(2S,4S)-4-[(S)-(3,4-dihydroxypyrrolidin-2-yl)-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 44382387
(3R,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-6-methyloxane-3,4,5-triol
CID 142927778
(2R,3R,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(fluoromethyl)oxane-3,4,5-triol
CID 142927779
(2R,3R,5S)-5-[(2R,5S,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]-6-(hydroxymethyl)oxane-3,4-diol
CID 163704780
(2R,5R)-6-[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl]oxane-2,3,4,5-tetrol
CID 134853723
(2R,5S)-5-[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol
CID 134853724
(2S)-2-[2-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]ethyl]pyrrolidine-3,4-diol
CID 134853754

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 134969691) is (2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol is OCC1O[C@@H](O)C(C2[NH2+]CC(O)C2O)C(O)[C@@H]1O.
What is the InChIKey of (2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is XYMGJHIUSBWMQG-QYJCKWBGSA-O. The full InChI is InChI=1S/C10H19NO7/c12-2-4-8(15)9(16)5(10(17)18-4)6-7(14)3(13)1-11-6/h3-17H,1-2H2/p+1/t3?,4?,5?,6?,7?,8-,9?,10-/m1/s1.
What are the key properties of (2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol?
(2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 266.27 g/mol, XLogP of -5.30, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 134969691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).