[2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

C20H24N4O6P+ — CID 155375643

IUPAC[2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(OCC4CCC4)nc3)no2)ccc[n+]1COP(=O)(O)O
InChIInChI=1S/C20H23N4O6P/c21-20-17(5-2-8-24(20)13-29-31(25,26)27)18-10-16(23-30-18)9-15-6-7-19(22-11-15)28-12-14-3-1-4-14/h2,5-8,10-11,14,21H,1,3-4,9,12-13H2,(H2,25,26,27)/p+1
InChIKeyFWPHHRVZBHOFQW-UHFFFAOYSA-O
MW447.41 g/mol
LogP2.44
Rot. Bonds9

About [2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (PubChem CID 155375643) has the molecular formula C20H24N4O6P+ and a molecular weight of 447.41 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
PubChem CID155375643
Molecular FormulaC20H24N4O6P+
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name[2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(OCC4CCC4)nc3)no2)ccc[n+]1COP(=O)(O)O
InChIInChI=1S/C20H23N4O6P/c21-20-17(5-2-8-24(20)13-29-31(25,26)27)18-10-16(23-30-18)9-15-6-7-19(22-11-15)28-12-14-3-1-4-14/h2,5-8,10-11,14,21H,1,3-4,9,12-13H2,(H2,25,26,27)/p+1
InChIKeyFWPHHRVZBHOFQW-UHFFFAOYSA-O
XLogP2.44
TPSA144.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (CID 155375643) is [2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is Nc1c(-c2cc(Cc3ccc(OCC4CCC4)nc3)no2)ccc[n+]1COP(=O)(O)O.
What is the InChIKey of [2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The InChIKey is FWPHHRVZBHOFQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N4O6P/c21-20-17(5-2-8-24(20)13-29-31(25,26)27)18-10-16(23-30-18)9-15-6-7-19(22-11-15)28-12-14-3-1-4-14/h2,5-8,10-11,14,21H,1,3-4,9,12-13H2,(H2,25,26,27)/p+1.
What are the key properties of [2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate has a molecular weight of 447.41 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155375643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).