5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione

C21H21N2O7+ — CID 167691822

IUPAC5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(CC(=O)c3ccc[n+]([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3)cc2C1=O
InChIInChI=1S/C21H21N2O7/c1-22-19(28)13-5-4-11(7-14(13)20(22)29)8-15(25)12-3-2-6-23(9-12)21-18(27)17(26)16(10-24)30-21/h2-7,9,16-18,21,24,26-27H,8,10H2,1H3/q+1/t16-,17-,18-,21-/m1/s1
InChIKeyIQXWOMOWSIGKCN-NEYJZJCJSA-N
MW413.41 g/mol
LogP-0.76
Rot. Bonds5

About 5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione

5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione (PubChem CID 167691822) has the molecular formula C21H21N2O7+ and a molecular weight of 413.41 g/mol. Its IUPAC name is 5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione
PubChem CID167691822
Molecular FormulaC21H21N2O7+
Molecular Weight413.41 g/mol
Exact Mass413.13
IUPAC Name5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(CC(=O)c3ccc[n+]([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3)cc2C1=O
InChIInChI=1S/C21H21N2O7/c1-22-19(28)13-5-4-11(7-14(13)20(22)29)8-15(25)12-3-2-6-23(9-12)21-18(27)17(26)16(10-24)30-21/h2-7,9,16-18,21,24,26-27H,8,10H2,1H3/q+1/t16-,17-,18-,21-/m1/s1
InChIKeyIQXWOMOWSIGKCN-NEYJZJCJSA-N
XLogP-0.76
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione with MolForge

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Related Compounds

1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 147050516
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride
CID 158526570
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 59148232
heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 170058849
(2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174148579
1-[(2S,3R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 68920747
1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
CID 168818578
(3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
CID 71751010
1-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 158041125
2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 168957684
[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 157274250
2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
CID 156638709

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione (CID 167691822) is 5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(CC(=O)c3ccc[n+]([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3)cc2C1=O.
What is the InChIKey of 5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione?
The InChIKey is IQXWOMOWSIGKCN-NEYJZJCJSA-N. The full InChI is InChI=1S/C21H21N2O7/c1-22-19(28)13-5-4-11(7-14(13)20(22)29)8-15(25)12-3-2-6-23(9-12)21-18(27)17(26)16(10-24)30-21/h2-7,9,16-18,21,24,26-27H,8,10H2,1H3/q+1/t16-,17-,18-,21-/m1/s1.
What are the key properties of 5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione?
5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione has a molecular weight of 413.41 g/mol, XLogP of -0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 167691822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).