[(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium

C11H22N2O5PS2+ — CID 58275700

IUPAC[(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
SMILESNCCSSCCCC(=O)N1C[C@H](O[P+](=O)O)C[C@H]1CO
InChIInChI=1S/C11H21N2O5PS2/c12-3-5-21-20-4-1-2-11(15)13-7-10(18-19(16)17)6-9(13)8-14/h9-10,14H,1-8,12H2/p+1/t9-,10+/m0/s1
InChIKeyCOKRGUGVSACCJB-VHSXEESVSA-O
MW357.41 g/mol
LogP0.73
Rot. Bonds10

About [(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium

[(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 58275700) has the molecular formula C11H22N2O5PS2+ and a molecular weight of 357.41 g/mol. Its IUPAC name is [(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID58275700
Molecular FormulaC11H22N2O5PS2+
Molecular Weight357.41 g/mol
Exact Mass357.07
IUPAC Name[(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
SMILESNCCSSCCCC(=O)N1C[C@H](O[P+](=O)O)C[C@H]1CO
InChIInChI=1S/C11H21N2O5PS2/c12-3-5-21-20-4-1-2-11(15)13-7-10(18-19(16)17)6-9(13)8-14/h9-10,14H,1-8,12H2/p+1/t9-,10+/m0/s1
InChIKeyCOKRGUGVSACCJB-VHSXEESVSA-O
XLogP0.73
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium (CID 58275700) is [(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium is NCCSSCCCC(=O)N1C[C@H](O[P+](=O)O)C[C@H]1CO.
What is the InChIKey of [(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is COKRGUGVSACCJB-VHSXEESVSA-O. The full InChI is InChI=1S/C11H21N2O5PS2/c12-3-5-21-20-4-1-2-11(15)13-7-10(18-19(16)17)6-9(13)8-14/h9-10,14H,1-8,12H2/p+1/t9-,10+/m0/s1.
What are the key properties of [(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
[(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 357.41 g/mol, XLogP of 0.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[4-(2-aminoethyldisulfanyl)butanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 58275700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).