butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate

C15H23NO6 — CID 135255357

IUPACbutyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
SMILESCCCCOC(=O)C1=CN(C2OC(CO)C(O)C2O)C=CC1
InChIInChI=1S/C15H23NO6/c1-2-3-7-21-15(20)10-5-4-6-16(8-10)14-13(19)12(18)11(9-17)22-14/h4,6,8,11-14,17-19H,2-3,5,7,9H2,1H3
InChIKeyCWIIEICYCIJHDD-UHFFFAOYSA-N
MW313.35 g/mol
LogP-0.13
Rot. Bonds6

About butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate

butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate (PubChem CID 135255357) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
PubChem CID135255357
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namebutyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
SMILESCCCCOC(=O)C1=CN(C2OC(CO)C(O)C2O)C=CC1
InChIInChI=1S/C15H23NO6/c1-2-3-7-21-15(20)10-5-4-6-16(8-10)14-13(19)12(18)11(9-17)22-14/h4,6,8,11-14,17-19H,2-3,5,7,9H2,1H3
InChIKeyCWIIEICYCIJHDD-UHFFFAOYSA-N
XLogP-0.13
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-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

Related Compounds

1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one
CID 135239405
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
CID 135239428
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 161300667
[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate
CID 130198095
[(2R,3R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167695811
4-O-[[(3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 147337443
pentyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 150945404
(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
CID 154954348
[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 162479619
1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 170107458
[4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
CID 139387813
butyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54392356

Frequently Asked Questions

What is the IUPAC name of butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
The IUPAC name of butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate (CID 135255357) is butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate.
What is the SMILES notation for butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
The canonical SMILES for butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate is CCCCOC(=O)C1=CN(C2OC(CO)C(O)C2O)C=CC1.
What is the InChIKey of butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
The InChIKey is CWIIEICYCIJHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6/c1-2-3-7-21-15(20)10-5-4-6-16(8-10)14-13(19)12(18)11(9-17)22-14/h4,6,8,11-14,17-19H,2-3,5,7,9H2,1H3.
What are the key properties of butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate?
butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate has a molecular weight of 313.35 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate is sourced from PubChem (CID 135255357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).