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

C19H21FN4O6P+ — CID 155736957

IUPAC[2-amino-3-[3-[[6-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESNc1c(-c2cc(Cc3cnc(OCC4CC4)c(F)c3)no2)ccc[n+]1COP(=O)(O)O
InChIInChI=1S/C19H20FN4O6P/c20-16-7-13(9-22-19(16)28-10-12-3-4-12)6-14-8-17(30-23-14)15-2-1-5-24(18(15)21)11-29-31(25,26)27/h1-2,5,7-9,12,21H,3-4,6,10-11H2,(H2,25,26,27)/p+1
InChIKeyMZJBXBDLAQNFSJ-UHFFFAOYSA-O
MW451.37 g/mol
LogP2.19
Rot. Bonds9

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

[2-amino-3-[3-[[6-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (PubChem CID 155736957) has the molecular formula C19H21FN4O6P+ and a molecular weight of 451.37 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-(cyclopropylmethoxy)-5-fluoro-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-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
PubChem CID155736957
Molecular FormulaC19H21FN4O6P+
Molecular Weight451.37 g/mol
Exact Mass451.12
IUPAC Name[2-amino-3-[3-[[6-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESNc1c(-c2cc(Cc3cnc(OCC4CC4)c(F)c3)no2)ccc[n+]1COP(=O)(O)O
InChIInChI=1S/C19H20FN4O6P/c20-16-7-13(9-22-19(16)28-10-12-3-4-12)6-14-8-17(30-23-14)15-2-1-5-24(18(15)21)11-29-31(25,26)27/h1-2,5,7-9,12,21H,3-4,6,10-11H2,(H2,25,26,27)/p+1
InChIKeyMZJBXBDLAQNFSJ-UHFFFAOYSA-O
XLogP2.19
TPSA144.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.19
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-(cyclopropylmethoxy)-5-fluoro-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-(cyclopropylmethoxy)-5-fluoro-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-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (CID 155736957) is [2-amino-3-[3-[[6-(cyclopropylmethoxy)-5-fluoro-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-(cyclopropylmethoxy)-5-fluoro-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-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is Nc1c(-c2cc(Cc3cnc(OCC4CC4)c(F)c3)no2)ccc[n+]1COP(=O)(O)O.
What is the InChIKey of [2-amino-3-[3-[[6-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The InChIKey is MZJBXBDLAQNFSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN4O6P/c20-16-7-13(9-22-19(16)28-10-12-3-4-12)6-14-8-17(30-23-14)15-2-1-5-24(18(15)21)11-29-31(25,26)27/h1-2,5,7-9,12,21H,3-4,6,10-11H2,(H2,25,26,27)/p+1.
What are the key properties of [2-amino-3-[3-[[6-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[[6-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate has a molecular weight of 451.37 g/mol, XLogP of 2.19, 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-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155736957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).