1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione

C12H16N2O6 — CID 67962107

IUPAC1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(CO)[C@@H](O)[C@@]23CCCO3)c(=O)[nH]1
InChIInChI=1S/C12H16N2O6/c15-6-7-9(17)12(3-1-5-19-12)10(20-7)14-4-2-8(16)13-11(14)18/h2,4,7,9-10,15,17H,1,3,5-6H2,(H,13,16,18)/t7?,9-,10?,12+/m1/s1
InChIKeyHZCBTQNWTKRAGQ-LUMWCFASSA-N
MW284.27 g/mol
LogP-1.66
Rot. Bonds2

About 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione

1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione (PubChem CID 67962107) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
PubChem CID67962107
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(CO)[C@@H](O)[C@@]23CCCO3)c(=O)[nH]1
InChIInChI=1S/C12H16N2O6/c15-6-7-9(17)12(3-1-5-19-12)10(20-7)14-4-2-8(16)13-11(14)18/h2,4,7,9-10,15,17H,1,3,5-6H2,(H,13,16,18)/t7?,9-,10?,12+/m1/s1
InChIKeyHZCBTQNWTKRAGQ-LUMWCFASSA-N
XLogP-1.66
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5R,6S,8R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 57344321
1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 67962113
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 137401311
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(4R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130383609
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(4R,6R)-2,2-difluoro-7-hydroxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
CID 162571960
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 159030119
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130322404

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione (CID 67962107) is 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione is O=c1ccn(C2OC(CO)[C@@H](O)[C@@]23CCCO3)c(=O)[nH]1.
What is the InChIKey of 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione?
The InChIKey is HZCBTQNWTKRAGQ-LUMWCFASSA-N. The full InChI is InChI=1S/C12H16N2O6/c15-6-7-9(17)12(3-1-5-19-12)10(20-7)14-4-2-8(16)13-11(14)18/h2,4,7,9-10,15,17H,1,3,5-6H2,(H,13,16,18)/t7?,9-,10?,12+/m1/s1.
What are the key properties of 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione?
1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione has a molecular weight of 284.27 g/mol, XLogP of -1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67962107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).