1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one

C11H14N2O4S — CID 166116539

IUPAC1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCC1C2[C@@H](O)C2(CO)O[C@H]1n1ccc(=O)[nH]c1=S
InChIInChI=1S/C11H14N2O4S/c1-5-7-8(16)11(7,4-14)17-9(5)13-3-2-6(15)12-10(13)18/h2-3,5,7-9,14,16H,4H2,1H3,(H,12,15,18)/t5?,7?,8-,9-,11?/m1/s1
InChIKeyAIFVXCVAQFCYQO-ISOSLYGCSA-N
MW270.31 g/mol
LogP-0.21
Rot. Bonds2

About 1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one

1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 166116539) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID166116539
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCC1C2[C@@H](O)C2(CO)O[C@H]1n1ccc(=O)[nH]c1=S
InChIInChI=1S/C11H14N2O4S/c1-5-7-8(16)11(7,4-14)17-9(5)13-3-2-6(15)12-10(13)18/h2-3,5,7-9,14,16H,4H2,1H3,(H,12,15,18)/t5?,7?,8-,9-,11?/m1/s1
InChIKeyAIFVXCVAQFCYQO-ISOSLYGCSA-N
XLogP-0.21
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid
CID 175292036
1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122450028
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 57375564
1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one
CID 4619258
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122453706
1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 167036461
[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118476684
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 140547637
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 162168629

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one (CID 166116539) is 1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one is CC1C2[C@@H](O)C2(CO)O[C@H]1n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is AIFVXCVAQFCYQO-ISOSLYGCSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-5-7-8(16)11(7,4-14)17-9(5)13-3-2-6(15)12-10(13)18/h2-3,5,7-9,14,16H,4H2,1H3,(H,12,15,18)/t5?,7?,8-,9-,11?/m1/s1.
What are the key properties of 1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one?
1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 270.31 g/mol, XLogP of -0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 166116539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).