[2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate

C21H26N4O6PS+ — CID 170221144

IUPAC[2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[n+]1cccc(-c2cc(Cc3ccc(SN4CCOCC4)cc3)no2)c1N
InChIInChI=1S/C21H25N4O6PS/c1-28-32(26,27)30-15-24-8-2-3-19(21(24)22)20-14-17(23-31-20)13-16-4-6-18(7-5-16)33-25-9-11-29-12-10-25/h2-8,14,22H,9-13,15H2,1H3,(H,26,27)/p+1
InChIKeyQZFMNJBHWIFQIB-UHFFFAOYSA-O
MW493.50 g/mol
LogP2.86
Rot. Bonds9

About [2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate

[2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate (PubChem CID 170221144) has the molecular formula C21H26N4O6PS+ and a molecular weight of 493.50 g/mol. Its IUPAC name is [2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
PubChem CID170221144
Molecular FormulaC21H26N4O6PS+
Molecular Weight493.50 g/mol
Exact Mass493.13
IUPAC Name[2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[n+]1cccc(-c2cc(Cc3ccc(SN4CCOCC4)cc3)no2)c1N
InChIInChI=1S/C21H25N4O6PS/c1-28-32(26,27)30-15-24-8-2-3-19(21(24)22)20-14-17(23-31-20)13-16-4-6-18(7-5-16)33-25-9-11-29-12-10-25/h2-8,14,22H,9-13,15H2,1H3,(H,26,27)/p+1
InChIKeyQZFMNJBHWIFQIB-UHFFFAOYSA-O
XLogP2.86
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
CID 155736817
[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-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
CID 170220721
[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-[[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-[[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-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736670
[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-[(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-fluorophenyl)methoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 138720924
[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-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 158417055

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate (CID 170221144) is [2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[n+]1cccc(-c2cc(Cc3ccc(SN4CCOCC4)cc3)no2)c1N.
What is the InChIKey of [2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?
The InChIKey is QZFMNJBHWIFQIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N4O6PS/c1-28-32(26,27)30-15-24-8-2-3-19(21(24)22)20-14-17(23-31-20)13-16-4-6-18(7-5-16)33-25-9-11-29-12-10-25/h2-8,14,22H,9-13,15H2,1H3,(H,26,27)/p+1.
What are the key properties of [2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?
[2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate has a molecular weight of 493.50 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 170221144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).