methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate

C14H23NO8S — CID 159878196

IUPACmethanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CC=CN(C2CC(CO)C(O)C2O)C1.CS(=O)(=O)O
InChIInChI=1S/C13H19NO5.CH4O3S/c1-19-13(18)8-3-2-4-14(6-8)10-5-9(7-15)11(16)12(10)17;1-5(2,3)4/h2-4,9-12,15-17H,5-7H2,1H3;1H3,(H,2,3,4)
InChIKeyYSCKRTUDSLFHAZ-UHFFFAOYSA-N
MW365.40 g/mol
LogP-1.48
Rot. Bonds3

About methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate

methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate (PubChem CID 159878196) has the molecular formula C14H23NO8S and a molecular weight of 365.40 g/mol. Its IUPAC name is methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate
PubChem CID159878196
Molecular FormulaC14H23NO8S
Molecular Weight365.40 g/mol
Exact Mass365.11
IUPAC Namemethanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CC=CN(C2CC(CO)C(O)C2O)C1.CS(=O)(=O)O
InChIInChI=1S/C13H19NO5.CH4O3S/c1-19-13(18)8-3-2-4-14(6-8)10-5-9(7-15)11(16)12(10)17;1-5(2,3)4/h2-4,9-12,15-17H,5-7H2,1H3;1H3,(H,2,3,4)
InChIKeyYSCKRTUDSLFHAZ-UHFFFAOYSA-N
XLogP-1.48
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate?
The IUPAC name of methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate (CID 159878196) is methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate.
What is the SMILES notation for methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate?
The canonical SMILES for methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate is COC(=O)C1=CC=CN(C2CC(CO)C(O)C2O)C1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate?
The InChIKey is YSCKRTUDSLFHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5.CH4O3S/c1-19-13(18)8-3-2-4-14(6-8)10-5-9(7-15)11(16)12(10)17;1-5(2,3)4/h2-4,9-12,15-17H,5-7H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate?
methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate has a molecular weight of 365.40 g/mol, XLogP of -1.48, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methyl 1-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2H-pyridine-3-carboxylate is sourced from PubChem (CID 159878196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).