(1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol

C8H15N3O4 — CID 146166683

IUPAC(1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)CN2/C(=N\O)CCN12
InChIInChI=1S/C8H15N3O4/c12-4-5-8(14)6(13)3-11-7(9-15)1-2-10(5)11/h5-6,8,12-15H,1-4H2/b9-7-/t5-,6-,8-/m1/s1
InChIKeyBCYJFUWQICNGDH-VTHWHGGASA-N
MW217.22 g/mol
LogP-2.21
Rot. Bonds1

About (1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol

(1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol (PubChem CID 146166683) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is (1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol.

Molecular Properties

Compound Name(1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol
PubChem CID146166683
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name(1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)CN2/C(=N\O)CCN12
InChIInChI=1S/C8H15N3O4/c12-4-5-8(14)6(13)3-11-7(9-15)1-2-10(5)11/h5-6,8,12-15H,1-4H2/b9-7-/t5-,6-,8-/m1/s1
InChIKeyBCYJFUWQICNGDH-VTHWHGGASA-N
XLogP-2.21
TPSA99.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol?
The IUPAC name of (1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol (CID 146166683) is (1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol.
What is the SMILES notation for (1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol?
The canonical SMILES for (1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol is OC[C@@H]1[C@@H](O)[C@H](O)CN2/C(=N\O)CCN12.
What is the InChIKey of (1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol?
The InChIKey is BCYJFUWQICNGDH-VTHWHGGASA-N. The full InChI is InChI=1S/C8H15N3O4/c12-4-5-8(14)6(13)3-11-7(9-15)1-2-10(5)11/h5-6,8,12-15H,1-4H2/b9-7-/t5-,6-,8-/m1/s1.
What are the key properties of (1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol?
(1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol has a molecular weight of 217.22 g/mol, XLogP of -2.21, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5R,6R,7R)-1-hydroxyimino-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-6,7-diol is sourced from PubChem (CID 146166683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).