(2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol

C10H21NO6 — CID 10705883

IUPAC(2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol
SMILESOC[C@H]1CN(C[C@H](O)[C@@H](O)CO)C[C@@H](O)[C@H]1O
InChIInChI=1S/C10H21NO6/c12-4-6-1-11(3-8(15)10(6)17)2-7(14)9(16)5-13/h6-10,12-17H,1-5H2/t6-,7+,8-,9+,10+/m1/s1
InChIKeyOEJBBIKERILTCU-KGDYZURWSA-N
MW251.28 g/mol
LogP-3.65
Rot. Bonds5

About (2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol

(2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol (PubChem CID 10705883) has the molecular formula C10H21NO6 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol.

Molecular Properties

Compound Name(2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol
PubChem CID10705883
Molecular FormulaC10H21NO6
Molecular Weight251.28 g/mol
Exact Mass251.14
IUPAC Name(2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol
SMILESOC[C@H]1CN(C[C@H](O)[C@@H](O)CO)C[C@@H](O)[C@H]1O
InChIInChI=1S/C10H21NO6/c12-4-6-1-11(3-8(15)10(6)17)2-7(14)9(16)5-13/h6-10,12-17H,1-5H2/t6-,7+,8-,9+,10+/m1/s1
InChIKeyOEJBBIKERILTCU-KGDYZURWSA-N
XLogP-3.65
TPSA124.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.28
LogP ≤ 5-3.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol
CID 10672109
2-[3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]acetamide
CID 18797121
(3R,4R,5R)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol
CID 67510634
(3R,4R,5R)-5-(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride
CID 172714934
1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol
CID 75631751
1-[(2R,3R,4S,5S)-5-[[(2R,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]-2,3-dihydroxybutyl]sulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 10577112
(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4-diol
CID 67508584
7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol
CID 44514064
3-(3-methylazetidin-1-yl)propane-1,2-diol
CID 104550367
(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70294835
(3S,4S,5S)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70297572
(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol
CID 67509941

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol?
The IUPAC name of (2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol (CID 10705883) is (2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol.
What is the SMILES notation for (2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol?
The canonical SMILES for (2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol is OC[C@H]1CN(C[C@H](O)[C@@H](O)CO)C[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol?
The InChIKey is OEJBBIKERILTCU-KGDYZURWSA-N. The full InChI is InChI=1S/C10H21NO6/c12-4-6-1-11(3-8(15)10(6)17)2-7(14)9(16)5-13/h6-10,12-17H,1-5H2/t6-,7+,8-,9+,10+/m1/s1.
What are the key properties of (2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol?
(2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol has a molecular weight of 251.28 g/mol, XLogP of -3.65, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]butane-1,2,3-triol is sourced from PubChem (CID 10705883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).