(2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride

C7H17ClNO5P — CID 11594118

IUPAC(2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
SMILESCOP(=O)(OC)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C7H16NO5P.ClH/c1-4-5(9)6(10)7(8-4)14(11,12-2)13-3;/h4-10H,1-3H3;1H/t4-,5+,6+,7-;/m0./s1
InChIKeyJGVKNMHSRYOCBK-MBWJBUSCSA-N
MW261.64 g/mol
LogP-0.07
Rot. Bonds3

About (2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride

(2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride (PubChem CID 11594118) has the molecular formula C7H17ClNO5P and a molecular weight of 261.64 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
PubChem CID11594118
Molecular FormulaC7H17ClNO5P
Molecular Weight261.64 g/mol
Exact Mass261.05
IUPAC Name(2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
SMILESCOP(=O)(OC)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C7H16NO5P.ClH/c1-4-5(9)6(10)7(8-4)14(11,12-2)13-3;/h4-10H,1-3H3;1H/t4-,5+,6+,7-;/m0./s1
InChIKeyJGVKNMHSRYOCBK-MBWJBUSCSA-N
XLogP-0.07
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.64
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

((2R,3R,4S)-3,4-Dihydroxypyrrolidin-2-yl)methyl dihydrogen phosphate
CID 45093316
(2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11493701
(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol
CID 11514357
(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11522107
(2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11544233
(2R,3S,4R,5S)-2-(diethoxyphosphorylmethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11558541
(2R,3S,4R,5S)-2-(diethoxyphosphorylmethyl)-5-methylpyrrolidine-3,4-diol
CID 11558542
(2S,3S,4R,5S)-2-[(2R)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11624142
(2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11660014
CID 90176333
CID 90176333
hydroxy-[2-[(2S,4R,5S)-4-hydroxy-5-methylpyrrolidin-2-yl]ethyl]-oxophosphanium
CID 132193212
(1S)-2-dimethoxyphosphoryl-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 138485219

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of (2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride (CID 11594118) is (2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for (2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for (2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride is COP(=O)(OC)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl.
What is the InChIKey of (2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride?
The InChIKey is JGVKNMHSRYOCBK-MBWJBUSCSA-N. The full InChI is InChI=1S/C7H16NO5P.ClH/c1-4-5(9)6(10)7(8-4)14(11,12-2)13-3;/h4-10H,1-3H3;1H/t4-,5+,6+,7-;/m0./s1.
What are the key properties of (2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride?
(2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride has a molecular weight of 261.64 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 11594118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).