(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride

C17H25ClNO9S+ — CID 171352122

IUPAC(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(C2OC[C@@H](O)[C@@H]([C@H](O)C[S+]3C[C@@H](O)[C@H](O)[C@H]3CO)O2)cc1
InChIInChI=1S/C17H24NO9S.ClH/c19-5-14-15(23)12(21)7-28(14)8-13(22)16-11(20)6-26-17(27-16)9-1-3-10(4-2-9)18(24)25;/h1-4,11-17,19-23H,5-8H2;1H/q+1;/t11-,12-,13-,14-,15+,16+,17?,28?;/m1./s1
InChIKeyOEHZQVWXEWULQX-HKQIUAKMSA-N
MW454.91 g/mol
LogP-1.13
Rot. Bonds6

About (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride

(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride (PubChem CID 171352122) has the molecular formula C17H25ClNO9S+ and a molecular weight of 454.91 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride
PubChem CID171352122
Molecular FormulaC17H25ClNO9S+
Molecular Weight454.91 g/mol
Exact Mass454.09
IUPAC Name(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(C2OC[C@@H](O)[C@@H]([C@H](O)C[S+]3C[C@@H](O)[C@H](O)[C@H]3CO)O2)cc1
InChIInChI=1S/C17H24NO9S.ClH/c19-5-14-15(23)12(21)7-28(14)8-13(22)16-11(20)6-26-17(27-16)9-1-3-10(4-2-9)18(24)25;/h1-4,11-17,19-23H,5-8H2;1H/q+1;/t11-,12-,13-,14-,15+,16+,17?,28?;/m1./s1
InChIKeyOEHZQVWXEWULQX-HKQIUAKMSA-N
XLogP-1.13
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride?
The IUPAC name of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride (CID 171352122) is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride.
What is the SMILES notation for (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride?
The canonical SMILES for (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride is Cl.O=[N+]([O-])c1ccc(C2OC[C@@H](O)[C@@H]([C@H](O)C[S+]3C[C@@H](O)[C@H](O)[C@H]3CO)O2)cc1.
What is the InChIKey of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride?
The InChIKey is OEHZQVWXEWULQX-HKQIUAKMSA-N. The full InChI is InChI=1S/C17H24NO9S.ClH/c19-5-14-15(23)12(21)7-28(14)8-13(22)16-11(20)6-26-17(27-16)9-1-3-10(4-2-9)18(24)25;/h1-4,11-17,19-23H,5-8H2;1H/q+1;/t11-,12-,13-,14-,15+,16+,17?,28?;/m1./s1.
What are the key properties of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride?
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride has a molecular weight of 454.91 g/mol, XLogP of -1.13, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride is sourced from PubChem (CID 171352122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).