1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

C11H12N2O5S — CID 122453708

IUPAC1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESC#C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc(=S)[nH]c1=O
InChIInChI=1S/C11H12N2O5S/c1-2-11(17)8(15)6(5-14)18-9(11)13-4-3-7(19)12-10(13)16/h1,3-4,6,8-9,14-15,17H,5H2,(H,12,16,19)/t6-,8?,9-,11-/m1/s1
InChIKeyHSABVGQXAXJYNV-PAGVCZNRSA-N
MW284.29 g/mol
LogP-1.48
Rot. Bonds2

About 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 122453708) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
PubChem CID122453708
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESC#C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc(=S)[nH]c1=O
InChIInChI=1S/C11H12N2O5S/c1-2-11(17)8(15)6(5-14)18-9(11)13-4-3-7(19)12-10(13)16/h1,3-4,6,8-9,14-15,17H,5H2,(H,12,16,19)/t6-,8?,9-,11-/m1/s1
InChIKeyHSABVGQXAXJYNV-PAGVCZNRSA-N
XLogP-1.48
TPSA107.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 122453709
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122449996
1-[(2R,4S,5R)-3-fluoro-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122449962
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 123930916
1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393121
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
[[(2R,3S,5R)-4-ethynyl-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449793
bis(1-[(4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione);1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 159410088
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 158514661
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (CID 122453708) is 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is C#C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc(=S)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is HSABVGQXAXJYNV-PAGVCZNRSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-2-11(17)8(15)6(5-14)18-9(11)13-4-3-7(19)12-10(13)16/h1,3-4,6,8-9,14-15,17H,5H2,(H,12,16,19)/t6-,8?,9-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 284.29 g/mol, XLogP of -1.48, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 122453708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).