[2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

C21H25N4O6P — CID 155736671

IUPAC[2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESCC(C)=CCOc1ccc(Cc2cc(-c3ccc(N)[n+](COP(=O)([O-])O)c3N)on2)cc1
InChIInChI=1S/C21H25N4O6P/c1-14(2)9-10-29-17-5-3-15(4-6-17)11-16-12-19(31-24-16)18-7-8-20(22)25(21(18)23)13-30-32(26,27)28/h3-9,12H,10-11,13H2,1-2H3,(H5,22,23,24,26,27,28)
InChIKeyWZRMYJMOEBQBMS-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.16
Rot. Bonds9

About [2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

[2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 155736671) has the molecular formula C21H25N4O6P and a molecular weight of 460.43 g/mol. Its IUPAC name is [2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
PubChem CID155736671
Molecular FormulaC21H25N4O6P
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name[2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESCC(C)=CCOc1ccc(Cc2cc(-c3ccc(N)[n+](COP(=O)([O-])O)c3N)on2)cc1
InChIInChI=1S/C21H25N4O6P/c1-14(2)9-10-29-17-5-3-15(4-6-17)11-16-12-19(31-24-16)18-7-8-20(22)25(21(18)23)13-30-32(26,27)28/h3-9,12H,10-11,13H2,1-2H3,(H5,22,23,24,26,27,28)
InChIKeyWZRMYJMOEBQBMS-UHFFFAOYSA-N
XLogP2.16
TPSA160.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate with MolForge

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

Launch Full Analysis

Related Compounds

[2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 155736883
[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 159642090
[2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 155736528
[2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 155736870
[2-amino-3-[3-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 138720924
[2-amino-3-[3-[[4-[(2-fluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736614
[2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 138721166
[2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736890
[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 159642091
[2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155375643
[2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736580
[2-amino-3-[3-[(6-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736846

Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The IUPAC name of [2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (CID 155736671) is [2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for [2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The canonical SMILES for [2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is CC(C)=CCOc1ccc(Cc2cc(-c3ccc(N)[n+](COP(=O)([O-])O)c3N)on2)cc1.
What is the InChIKey of [2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The InChIKey is WZRMYJMOEBQBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4O6P/c1-14(2)9-10-29-17-5-3-15(4-6-17)11-16-12-19(31-24-16)18-7-8-20(22)25(21(18)23)13-30-32(26,27)28/h3-9,12H,10-11,13H2,1-2H3,(H5,22,23,24,26,27,28).
What are the key properties of [2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
[2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 460.43 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-3-[3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 155736671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).