1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione

C12H16N2O6 — CID 23624086

IUPAC1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
SMILESCC1(C)[C@]2(O)[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@]12O
InChIInChI=1S/C12H16N2O6/c1-10(2)11(18)6(5-15)20-8(12(10,11)19)14-4-3-7(16)13-9(14)17/h3-4,6,8,15,18-19H,5H2,1-2H3,(H,13,16,17)/t6-,8-,11-,12+/m1/s1
InChIKeyPXOVVKXBOIKPJQ-GXSYLFEOSA-N
MW284.27 g/mol
LogP-2.07
Rot. Bonds2

About 1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione

1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione (PubChem CID 23624086) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
PubChem CID23624086
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
SMILESCC1(C)[C@]2(O)[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@]12O
InChIInChI=1S/C12H16N2O6/c1-10(2)11(18)6(5-15)20-8(12(10,11)19)14-4-3-7(16)13-9(14)17/h3-4,6,8,15,18-19H,5H2,1-2H3,(H,13,16,17)/t6-,8-,11-,12+/m1/s1
InChIKeyPXOVVKXBOIKPJQ-GXSYLFEOSA-N
XLogP-2.07
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(2R,4S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 154999119
1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 159003868
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate
CID 150547436
1-[(2R,4S,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70457581
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
1-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 509512
1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 90934230
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate
CID 14981854

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione (CID 23624086) is 1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione is CC1(C)[C@]2(O)[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@]12O.
What is the InChIKey of 1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PXOVVKXBOIKPJQ-GXSYLFEOSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-10(2)11(18)6(5-15)20-8(12(10,11)19)14-4-3-7(16)13-9(14)17/h3-4,6,8,15,18-19H,5H2,1-2H3,(H,13,16,17)/t6-,8-,11-,12+/m1/s1.
What are the key properties of 1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione has a molecular weight of 284.27 g/mol, XLogP of -2.07, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 23624086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).