2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one

C9H12N2O5S — CID 118725228

IUPAC2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one
SMILESO=c1[nH]n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1=S
InChIInChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)9(16-4)11-2-1-5(17)8(15)10-11/h1-2,4,6-7,9,12-14H,3H2,(H,10,15)/t4-,6-,7-,9-/m1/s1
InChIKeyGUZDCHZASGRPRD-FJGDRVTGSA-N
MW260.27 g/mol
LogP-1.48
Rot. Bonds2

About 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one (PubChem CID 118725228) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one
PubChem CID118725228
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one
SMILESO=c1[nH]n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1=S
InChIInChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)9(16-4)11-2-1-5(17)8(15)10-11/h1-2,4,6-7,9,12-14H,3H2,(H,10,15)/t4-,6-,7-,9-/m1/s1
InChIKeyGUZDCHZASGRPRD-FJGDRVTGSA-N
XLogP-1.48
TPSA107.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 57375564
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
CID 22214815
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14331213
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 126968586
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethenyl-2-sulfanylidenepyrimidin-4-one
CID 21456085
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one?
The IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one (CID 118725228) is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one.
What is the SMILES notation for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one?
The canonical SMILES for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one is O=c1[nH]n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1=S.
What is the InChIKey of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one?
The InChIKey is GUZDCHZASGRPRD-FJGDRVTGSA-N. The full InChI is InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)9(16-4)11-2-1-5(17)8(15)10-11/h1-2,4,6-7,9,12-14H,3H2,(H,10,15)/t4-,6-,7-,9-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one?
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one has a molecular weight of 260.27 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 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1H-pyridazin-6-one is sourced from PubChem (CID 118725228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).