3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one

C9H14N2O5 — CID 131876492

IUPAC3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=NN1
InChIInChI=1S/C9H14N2O5/c12-5-3-16-9(8(15)7(5)14)4-1-2-6(13)11-10-4/h5,7-9,12,14-15H,1-3H2,(H,11,13)/t5-,7+,8-,9+/m1/s1
InChIKeyAGHNFFAHVYDVOR-JYFAAPFMSA-N
MW230.22 g/mol
LogP-2.27
Rot. Bonds1

About 3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one

3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 131876492) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID131876492
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Name3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=NN1
InChIInChI=1S/C9H14N2O5/c12-5-3-16-9(8(15)7(5)14)4-1-2-6(13)11-10-4/h5,7-9,12,14-15H,1-3H2,(H,11,13)/t5-,7+,8-,9+/m1/s1
InChIKeyAGHNFFAHVYDVOR-JYFAAPFMSA-N
XLogP-2.27
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-2.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 131876492) is 3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=NN1.
What is the InChIKey of 3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is AGHNFFAHVYDVOR-JYFAAPFMSA-N. The full InChI is InChI=1S/C9H14N2O5/c12-5-3-16-9(8(15)7(5)14)4-1-2-6(13)11-10-4/h5,7-9,12,14-15H,1-3H2,(H,11,13)/t5-,7+,8-,9+/m1/s1.
What are the key properties of 3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 230.22 g/mol, XLogP of -2.27, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 131876492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).