1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione

C12H17N2O6+ — CID 140689272

IUPAC1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione
SMILESC[N+]1([C@@H]2O[C@H](CO)[C@H](O)[C@]23CCO3)C=CC(=O)NC1=O
InChIInChI=1S/C12H16N2O6/c1-14(4-2-8(16)13-11(14)18)10-12(3-5-19-12)9(17)7(6-15)20-10/h2,4,7,9-10,15,17H,3,5-6H2,1H3/p+1/t7-,9+,10-,12-,14?/m1/s1
InChIKeyGFWNCAHFHWVGRU-GPRNHDLUSA-O
MW285.28 g/mol
LogP-1.57
Rot. Bonds2

About 1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione

1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione (PubChem CID 140689272) has the molecular formula C12H17N2O6+ and a molecular weight of 285.28 g/mol. Its IUPAC name is 1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione
PubChem CID140689272
Molecular FormulaC12H17N2O6+
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione
SMILESC[N+]1([C@@H]2O[C@H](CO)[C@H](O)[C@]23CCO3)C=CC(=O)NC1=O
InChIInChI=1S/C12H16N2O6/c1-14(4-2-8(16)13-11(14)18)10-12(3-5-19-12)9(17)7(6-15)20-10/h2,4,7,9-10,15,17H,3,5-6H2,1H3/p+1/t7-,9+,10-,12-,14?/m1/s1
InChIKeyGFWNCAHFHWVGRU-GPRNHDLUSA-O
XLogP-1.57
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 67962113
1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 67962107
1-[(5R,6S,8R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 57344321
9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one
CID 136644239
4-amino-1-[(4R,5R,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidin-2-one
CID 67773541
CID 123510961
CID 123510961
5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 70685906
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
CID 91278000
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 123814286
1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 160761215

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione?
The IUPAC name of 1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione (CID 140689272) is 1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione is C[N+]1([C@@H]2O[C@H](CO)[C@H](O)[C@]23CCO3)C=CC(=O)NC1=O.
What is the InChIKey of 1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione?
The InChIKey is GFWNCAHFHWVGRU-GPRNHDLUSA-O. The full InChI is InChI=1S/C12H16N2O6/c1-14(4-2-8(16)13-11(14)18)10-12(3-5-19-12)9(17)7(6-15)20-10/h2,4,7,9-10,15,17H,3,5-6H2,1H3/p+1/t7-,9+,10-,12-,14?/m1/s1.
What are the key properties of 1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione?
1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione has a molecular weight of 285.28 g/mol, XLogP of -1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-1-methylpyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 140689272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).