[(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate

C16H23NO9S — CID 13005889

IUPAC[(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@H]1COC(c2ccccc2)O[C@@H]1CN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C16H23NO9S/c18-8-11-15(20)12(19)6-17(11)7-13-14(26-27(21,22)23)9-24-16(25-13)10-4-2-1-3-5-10/h1-5,11-16,18-20H,6-9H2,(H,21,22,23)/t11-,12-,13-,14+,15-,16?/m1/s1
InChIKeyDMURTZKETLITMY-WFRIGABESA-N
MW405.43 g/mol
LogP-1.31
Rot. Bonds6

About [(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate

[(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate (PubChem CID 13005889) has the molecular formula C16H23NO9S and a molecular weight of 405.43 g/mol. Its IUPAC name is [(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
PubChem CID13005889
Molecular FormulaC16H23NO9S
Molecular Weight405.43 g/mol
Exact Mass405.11
IUPAC Name[(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@H]1COC(c2ccccc2)O[C@@H]1CN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C16H23NO9S/c18-8-11-15(20)12(19)6-17(11)7-13-14(26-27(21,22)23)9-24-16(25-13)10-4-2-1-3-5-10/h1-5,11-16,18-20H,6-9H2,(H,21,22,23)/t11-,12-,13-,14+,15-,16?/m1/s1
InChIKeyDMURTZKETLITMY-WFRIGABESA-N
XLogP-1.31
TPSA145.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The IUPAC name of [(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate (CID 13005889) is [(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate.
What is the SMILES notation for [(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The canonical SMILES for [(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate is O=S(=O)(O)O[C@H]1COC(c2ccccc2)O[C@@H]1CN1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of [(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The InChIKey is DMURTZKETLITMY-WFRIGABESA-N. The full InChI is InChI=1S/C16H23NO9S/c18-8-11-15(20)12(19)6-17(11)7-13-14(26-27(21,22)23)9-24-16(25-13)10-4-2-1-3-5-10/h1-5,11-16,18-20H,6-9H2,(H,21,22,23)/t11-,12-,13-,14+,15-,16?/m1/s1.
What are the key properties of [(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
[(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate has a molecular weight of 405.43 g/mol, XLogP of -1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4-[[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate is sourced from PubChem (CID 13005889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).