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

C19H20N4O6P+ — CID 155736846

IUPAC[2-amino-3-[3-[(6-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESC#CCCOc1ccc(Cc2cc(-c3ccc[n+](COP(=O)(O)O)c3N)on2)cn1
InChIInChI=1S/C19H19N4O6P/c1-2-3-9-27-18-7-6-14(12-21-18)10-15-11-17(29-22-15)16-5-4-8-23(19(16)20)13-28-30(24,25)26/h1,4-8,11-12,20H,3,9-10,13H2,(H2,24,25,26)/p+1
InChIKeyKCVUMFBWYSZRBU-UHFFFAOYSA-O
MW431.37 g/mol
LogP1.67
Rot. Bonds9

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

[2-amino-3-[3-[(6-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (PubChem CID 155736846) has the molecular formula C19H20N4O6P+ and a molecular weight of 431.37 g/mol. Its IUPAC name is [2-amino-3-[3-[(6-but-3-ynoxy-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-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
PubChem CID155736846
Molecular FormulaC19H20N4O6P+
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Name[2-amino-3-[3-[(6-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESC#CCCOc1ccc(Cc2cc(-c3ccc[n+](COP(=O)(O)O)c3N)on2)cn1
InChIInChI=1S/C19H19N4O6P/c1-2-3-9-27-18-7-6-14(12-21-18)10-15-11-17(29-22-15)16-5-4-8-23(19(16)20)13-28-30(24,25)26/h1,4-8,11-12,20H,3,9-10,13H2,(H2,24,25,26)/p+1
InChIKeyKCVUMFBWYSZRBU-UHFFFAOYSA-O
XLogP1.67
TPSA144.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[(6-but-3-ynoxy-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-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (CID 155736846) is [2-amino-3-[3-[(6-but-3-ynoxy-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-but-3-ynoxy-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-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is C#CCCOc1ccc(Cc2cc(-c3ccc[n+](COP(=O)(O)O)c3N)on2)cn1.
What is the InChIKey of [2-amino-3-[3-[(6-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The InChIKey is KCVUMFBWYSZRBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N4O6P/c1-2-3-9-27-18-7-6-14(12-21-18)10-15-11-17(29-22-15)16-5-4-8-23(19(16)20)13-28-30(24,25)26/h1,4-8,11-12,20H,3,9-10,13H2,(H2,24,25,26)/p+1.
What are the key properties of [2-amino-3-[3-[(6-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[(6-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate has a molecular weight of 431.37 g/mol, XLogP of 1.67, 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-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155736846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).