butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate

C12H21N2O6P — CID 3042703

IUPACbutan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate
SMILESCCCOP(=O)(Oc1cn[nH]c(=O)c1OC)OC(C)CC
InChIInChI=1S/C12H21N2O6P/c1-5-7-18-21(16,19-9(3)6-2)20-10-8-13-14-12(15)11(10)17-4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyCVCUJJWFSPCTKP-UHFFFAOYSA-N
MW320.28 g/mol
LogP2.51
Rot. Bonds9

About butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate

butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate (PubChem CID 3042703) has the molecular formula C12H21N2O6P and a molecular weight of 320.28 g/mol. Its IUPAC name is butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate.

Molecular Properties

Compound Namebutan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate
PubChem CID3042703
Molecular FormulaC12H21N2O6P
Molecular Weight320.28 g/mol
Exact Mass320.11
IUPAC Namebutan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate
SMILESCCCOP(=O)(Oc1cn[nH]c(=O)c1OC)OC(C)CC
InChIInChI=1S/C12H21N2O6P/c1-5-7-18-21(16,19-9(3)6-2)20-10-8-13-14-12(15)11(10)17-4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyCVCUJJWFSPCTKP-UHFFFAOYSA-N
XLogP2.51
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate?
The IUPAC name of butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate (CID 3042703) is butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate.
What is the SMILES notation for butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate?
The canonical SMILES for butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate is CCCOP(=O)(Oc1cn[nH]c(=O)c1OC)OC(C)CC.
What is the InChIKey of butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate?
The InChIKey is CVCUJJWFSPCTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O6P/c1-5-7-18-21(16,19-9(3)6-2)20-10-8-13-14-12(15)11(10)17-4/h8-9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate?
butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate has a molecular weight of 320.28 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (5-methoxy-6-oxo-1H-pyridazin-4-yl) propyl phosphate is sourced from PubChem (CID 3042703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).