1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione

C15H18N3O6+ — CID 123637607

IUPAC1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione
SMILESO=c1[nH]c(=O)[n+](Cc2ccccc2)cn1[C@@H]1O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/C15H17N3O6/c19-7-10-11(20)12(21)13(24-10)18-8-17(14(22)16-15(18)23)6-9-4-2-1-3-5-9/h1-5,8,10-13,19-21H,6-7H2/p+1/t10-,11+,12?,13-/m1/s1
InChIKeyLJYXVLUIBSOWBW-ZGVCCVRISA-O
MW336.32 g/mol
LogP-2.52
Rot. Bonds4

About 1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione

1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione (PubChem CID 123637607) has the molecular formula C15H18N3O6+ and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione
PubChem CID123637607
Molecular FormulaC15H18N3O6+
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione
SMILESO=c1[nH]c(=O)[n+](Cc2ccccc2)cn1[C@@H]1O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/C15H17N3O6/c19-7-10-11(20)12(21)13(24-10)18-8-17(14(22)16-15(18)23)6-9-4-2-1-3-5-9/h1-5,8,10-13,19-21H,6-7H2/p+1/t10-,11+,12?,13-/m1/s1
InChIKeyLJYXVLUIBSOWBW-ZGVCCVRISA-O
XLogP-2.52
TPSA128.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 5-2.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67460535
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylpyrimidine-2,4-dione
CID 57263964
5-benzhydryl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 18394989
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione?
The IUPAC name of 1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione (CID 123637607) is 1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione.
What is the SMILES notation for 1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione?
The canonical SMILES for 1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione is O=c1[nH]c(=O)[n+](Cc2ccccc2)cn1[C@@H]1O[C@H](CO)[C@H](O)C1O.
What is the InChIKey of 1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione?
The InChIKey is LJYXVLUIBSOWBW-ZGVCCVRISA-O. The full InChI is InChI=1S/C15H17N3O6/c19-7-10-11(20)12(21)13(24-10)18-8-17(14(22)16-15(18)23)6-9-4-2-1-3-5-9/h1-5,8,10-13,19-21H,6-7H2/p+1/t10-,11+,12?,13-/m1/s1.
What are the key properties of 1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione?
1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione has a molecular weight of 336.32 g/mol, XLogP of -2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione is sourced from PubChem (CID 123637607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).