(2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

C9H21NO9S — CID 131704206

IUPAC(2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOCC(OS(O)(O)O)[C@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/t5-,6-,7-,8?,9-/m1/s1
InChIKeyYWOSRVQDYDWMAB-JBXPSPKUSA-N
MW319.33 g/mol
LogP-2.74
Rot. Bonds7

About (2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 131704206) has the molecular formula C9H21NO9S and a molecular weight of 319.33 g/mol. Its IUPAC name is (2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID131704206
Molecular FormulaC9H21NO9S
Molecular Weight319.33 g/mol
Exact Mass319.09
IUPAC Name(2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOCC(OS(O)(O)O)[C@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/t5-,6-,7-,8?,9-/m1/s1
InChIKeyYWOSRVQDYDWMAB-JBXPSPKUSA-N
XLogP-2.74
TPSA174.31 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 5-2.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 131704206) is (2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is OCC(OS(O)(O)O)[C@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is YWOSRVQDYDWMAB-JBXPSPKUSA-N. The full InChI is InChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/t5-,6-,7-,8?,9-/m1/s1.
What are the key properties of (2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 319.33 g/mol, XLogP of -2.74, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 131704206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).