methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate

C18H16FN6O7P — CID 150817311

IUPACmethyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C18H16FN6O7P/c1-30-18(26)10-2-9(12(19)3-13(10)20)15-14-16(32-24-17(14)21)11(5-22-15)8-4-23-25(6-8)7-31-33(27,28)29/h2-6H,7,20H2,1H3,(H2,21,24)(H2,27,28,29)
InChIKeyKJDZIQSQUKAYBX-UHFFFAOYSA-N
MW478.33 g/mol
LogP1.91
Rot. Bonds6

About methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate

methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate (PubChem CID 150817311) has the molecular formula C18H16FN6O7P and a molecular weight of 478.33 g/mol. Its IUPAC name is methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
PubChem CID150817311
Molecular FormulaC18H16FN6O7P
Molecular Weight478.33 g/mol
Exact Mass478.08
IUPAC Namemethyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C18H16FN6O7P/c1-30-18(26)10-2-9(12(19)3-13(10)20)15-14-16(32-24-17(14)21)11(5-22-15)8-4-23-25(6-8)7-31-33(27,28)29/h2-6H,7,20H2,1H3,(H2,21,24)(H2,27,28,29)
InChIKeyKJDZIQSQUKAYBX-UHFFFAOYSA-N
XLogP1.91
TPSA201.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate (CID 150817311) is methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate is COC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
The InChIKey is KJDZIQSQUKAYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN6O7P/c1-30-18(26)10-2-9(12(19)3-13(10)20)15-14-16(32-24-17(14)21)11(5-22-15)8-4-23-25(6-8)7-31-33(27,28)29/h2-6H,7,20H2,1H3,(H2,21,24)(H2,27,28,29).
What are the key properties of methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate has a molecular weight of 478.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate is sourced from PubChem (CID 150817311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).