(2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol

C11H24NO7P — CID 135053796

IUPAC(2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCOP(=O)(C[C@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCC
InChIInChI=1S/C11H24NO7P/c1-3-18-20(17,19-4-2)6-8-10(15)11(16)9(14)7(5-13)12-8/h7-16H,3-6H2,1-2H3/t7-,8-,9+,10+,11+/m1/s1
InChIKeySSEBBKSIULEALE-UVOCVTCTSA-N
MW313.29 g/mol
LogP-1.33
Rot. Bonds7

About (2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol

(2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 135053796) has the molecular formula C11H24NO7P and a molecular weight of 313.29 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID135053796
Molecular FormulaC11H24NO7P
Molecular Weight313.29 g/mol
Exact Mass313.13
IUPAC Name(2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCOP(=O)(C[C@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCC
InChIInChI=1S/C11H24NO7P/c1-3-18-20(17,19-4-2)6-8-10(15)11(16)9(14)7(5-13)12-8/h7-16H,3-6H2,1-2H3/t7-,8-,9+,10+,11+/m1/s1
InChIKeySSEBBKSIULEALE-UVOCVTCTSA-N
XLogP-1.33
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid
CID 11630689
(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 59918213
2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride
CID 73001219
(2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11544233
(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-methylpiperidine-3,4,5-triol
CID 10654879
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-ethoxyphosphinic acid
CID 101233580
N-[[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 25181193
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394
sodium diethoxyphosphorylmethanol
CID 22274944
(1S,5R,6R,8R)-9-(diethoxyphosphorylmethyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 57342897
(2S,5S)-2,5-bis(diethoxyphosphorylmethyl)oxolane
CID 145422347
[5-(diethoxyphosphorylmethoxy)oxolan-2-yl]methanol
CID 72564123

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol (CID 135053796) is (2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol is CCOP(=O)(C[C@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCC.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is SSEBBKSIULEALE-UVOCVTCTSA-N. The full InChI is InChI=1S/C11H24NO7P/c1-3-18-20(17,19-4-2)6-8-10(15)11(16)9(14)7(5-13)12-8/h7-16H,3-6H2,1-2H3/t7-,8-,9+,10+,11+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 313.29 g/mol, XLogP of -1.33, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 135053796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).