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

C20H23N4O8PS — CID 155736528

IUPAC[2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C20H23N4O8PS/c21-20-18(2-1-7-23(20)14-31-33(25,26)27)19-13-16(22-32-19)12-15-3-5-17(6-4-15)34(28,29)24-8-10-30-11-9-24/h1-7,13,21H,8-12,14H2,(H2,25,26,27)
InChIKeyVRBJDBQVIDENJB-UHFFFAOYSA-N
MW510.47 g/mol
LogP0.26
Rot. Bonds8

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

[2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 155736528) has the molecular formula C20H23N4O8PS and a molecular weight of 510.47 g/mol. Its IUPAC name is [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
PubChem CID155736528
Molecular FormulaC20H23N4O8PS
Molecular Weight510.47 g/mol
Exact Mass510.10
IUPAC Name[2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C20H23N4O8PS/c21-20-18(2-1-7-23(20)14-31-33(25,26)27)19-13-16(22-32-19)12-15-3-5-17(6-4-15)34(28,29)24-8-10-30-11-9-24/h1-7,13,21H,8-12,14H2,(H2,25,26,27)
InChIKeyVRBJDBQVIDENJB-UHFFFAOYSA-N
XLogP0.26
TPSA172.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 50.26
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (CID 155736528) is [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is Nc1c(-c2cc(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)ccc[n+]1COP(=O)([O-])O.
What is the InChIKey of [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The InChIKey is VRBJDBQVIDENJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N4O8PS/c21-20-18(2-1-7-23(20)14-31-33(25,26)27)19-13-16(22-32-19)12-15-3-5-17(6-4-15)34(28,29)24-8-10-30-11-9-24/h1-7,13,21H,8-12,14H2,(H2,25,26,27).
What are the key properties of [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
[2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 510.47 g/mol, XLogP of 0.26, 8 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-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 155736528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).