1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid

C17H21NO9 — CID 122527878

IUPAC1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCC(=O)C(O)[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C17H21NO9/c1-8(19)12(22)13-16(25,9(2)20)17(26,10(3)21)15(27-13)18-6-4-5-11(7-18)14(23)24/h4,6-7,12-13,15,22,25-26H,5H2,1-3H3,(H,23,24)/t12?,13-,15-,16-,17+/m1/s1
InChIKeyJJICLWRQGDROCF-OTVLKRCQSA-N
MW383.35 g/mol
LogP-1.51
Rot. Bonds6

About 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid

1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid (PubChem CID 122527878) has the molecular formula C17H21NO9 and a molecular weight of 383.35 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
PubChem CID122527878
Molecular FormulaC17H21NO9
Molecular Weight383.35 g/mol
Exact Mass383.12
IUPAC Name1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCC(=O)C(O)[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C17H21NO9/c1-8(19)12(22)13-16(25,9(2)20)17(26,10(3)21)15(27-13)18-6-4-5-11(7-18)14(23)24/h4,6-7,12-13,15,22,25-26H,5H2,1-3H3,(H,23,24)/t12?,13-,15-,16-,17+/m1/s1
InChIKeyJJICLWRQGDROCF-OTVLKRCQSA-N
XLogP-1.51
TPSA161.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid (CID 122527878) is 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid is CC(=O)C(O)[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The InChIKey is JJICLWRQGDROCF-OTVLKRCQSA-N. The full InChI is InChI=1S/C17H21NO9/c1-8(19)12(22)13-16(25,9(2)20)17(26,10(3)21)15(27-13)18-6-4-5-11(7-18)14(23)24/h4,6-7,12-13,15,22,25-26H,5H2,1-3H3,(H,23,24)/t12?,13-,15-,16-,17+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid has a molecular weight of 383.35 g/mol, XLogP of -1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 122527878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).