(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

C16H23ClN2O9S — CID 86343639

IUPAC(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESO=[N+]([O-])c1cc(C2OC[C@@H](O)[C@@H]([C@H](O)C[S+]3C[C@@H](O)[C@H](O)[C@H]3CO)O2)ccn1.[Cl-]
InChIInChI=1S/C16H23N2O9S.ClH/c19-4-12-14(23)10(21)6-28(12)7-11(22)15-9(20)5-26-16(27-15)8-1-2-17-13(3-8)18(24)25;/h1-3,9-12,14-16,19-23H,4-7H2;1H/q+1;/p-1/t9-,10-,11-,12-,14+,15+,16?,28?;/m1./s1
InChIKeyGUOUWUQHKZYKIN-SQBVUOQUSA-M
MW454.89 g/mol
LogP-5.16
Rot. Bonds6

About (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (PubChem CID 86343639) has the molecular formula C16H23ClN2O9S and a molecular weight of 454.89 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
PubChem CID86343639
Molecular FormulaC16H23ClN2O9S
Molecular Weight454.89 g/mol
Exact Mass454.08
IUPAC Name(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESO=[N+]([O-])c1cc(C2OC[C@@H](O)[C@@H]([C@H](O)C[S+]3C[C@@H](O)[C@H](O)[C@H]3CO)O2)ccn1.[Cl-]
InChIInChI=1S/C16H23N2O9S.ClH/c19-4-12-14(23)10(21)6-28(12)7-11(22)15-9(20)5-26-16(27-15)8-1-2-17-13(3-8)18(24)25;/h1-3,9-12,14-16,19-23H,4-7H2;1H/q+1;/p-1/t9-,10-,11-,12-,14+,15+,16?,28?;/m1./s1
InChIKeyGUOUWUQHKZYKIN-SQBVUOQUSA-M
XLogP-5.16
TPSA175.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 5-5.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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'}

Analyze (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
CID 86343644
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
CID 86343058
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343836
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methoxy-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343834
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86344003
(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
4-chloro-2-nitropyridine
CID 2762847
(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54580834
1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 22271774
(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 702804
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539
methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
CID 165345559

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The IUPAC name of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (CID 86343639) is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.
What is the SMILES notation for (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The canonical SMILES for (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is O=[N+]([O-])c1cc(C2OC[C@@H](O)[C@@H]([C@H](O)C[S+]3C[C@@H](O)[C@H](O)[C@H]3CO)O2)ccn1.[Cl-].
What is the InChIKey of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The InChIKey is GUOUWUQHKZYKIN-SQBVUOQUSA-M. The full InChI is InChI=1S/C16H23N2O9S.ClH/c19-4-12-14(23)10(21)6-28(12)7-11(22)15-9(20)5-26-16(27-15)8-1-2-17-13(3-8)18(24)25;/h1-3,9-12,14-16,19-23H,4-7H2;1H/q+1;/p-1/t9-,10-,11-,12-,14+,15+,16?,28?;/m1./s1.
What are the key properties of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride has a molecular weight of 454.89 g/mol, XLogP of -5.16, 6 rotatable bonds, 5 hydrogen bond donors, and 10 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-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is sourced from PubChem (CID 86343639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).