(2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride

C11H25ClNO6P — CID 11660014

IUPAC(2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride
SMILESCCOP(=O)(OCC)[C@H](O)C[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C11H24NO6P.ClH/c1-4-17-19(16,18-5-2)9(13)6-8-11(15)10(14)7(3)12-8;/h7-15H,4-6H2,1-3H3;1H/t7-,8-,9-,10+,11-;/m0./s1
InChIKeyIWUSDRRNHLDFCY-NUVHEFDDSA-N
MW333.75 g/mol
LogP0.46
Rot. Bonds7

About (2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride

(2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride (PubChem CID 11660014) has the molecular formula C11H25ClNO6P and a molecular weight of 333.75 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride
PubChem CID11660014
Molecular FormulaC11H25ClNO6P
Molecular Weight333.75 g/mol
Exact Mass333.11
IUPAC Name(2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride
SMILESCCOP(=O)(OCC)[C@H](O)C[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C11H24NO6P.ClH/c1-4-17-19(16,18-5-2)9(13)6-8-11(15)10(14)7(3)12-8;/h7-15H,4-6H2,1-3H3;1H/t7-,8-,9-,10+,11-;/m0./s1
InChIKeyIWUSDRRNHLDFCY-NUVHEFDDSA-N
XLogP0.46
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of (2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride (CID 11660014) is (2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for (2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for (2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride is CCOP(=O)(OCC)[C@H](O)C[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl.
What is the InChIKey of (2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride?
The InChIKey is IWUSDRRNHLDFCY-NUVHEFDDSA-N. The full InChI is InChI=1S/C11H24NO6P.ClH/c1-4-17-19(16,18-5-2)9(13)6-8-11(15)10(14)7(3)12-8;/h7-15H,4-6H2,1-3H3;1H/t7-,8-,9-,10+,11-;/m0./s1.
What are the key properties of (2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride?
(2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride has a molecular weight of 333.75 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 11660014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).