[4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate

C17H16FN6O5PS — CID 149179779

IUPAC[4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
SMILESCSc1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C17H16FN6O5PS/c1-31-13-2-9(11(18)3-12(13)19)15-14-16(29-23-17(14)20)10(5-21-15)8-4-22-24(6-8)7-28-30(25,26)27/h2-6H,7,19H2,1H3,(H2,20,23)(H2,25,26,27)
InChIKeyXASKMXFBAVDIBJ-UHFFFAOYSA-N
MW466.39 g/mol
LogP2.85
Rot. Bonds6

About [4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate

[4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 149179779) has the molecular formula C17H16FN6O5PS and a molecular weight of 466.39 g/mol. Its IUPAC name is [4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
PubChem CID149179779
Molecular FormulaC17H16FN6O5PS
Molecular Weight466.39 g/mol
Exact Mass466.06
IUPAC Name[4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
SMILESCSc1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C17H16FN6O5PS/c1-31-13-2-9(11(18)3-12(13)19)15-14-16(29-23-17(14)20)10(5-21-15)8-4-22-24(6-8)7-28-30(25,26)27/h2-6H,7,19H2,1H3,(H2,20,23)(H2,25,26,27)
InChIKeyXASKMXFBAVDIBJ-UHFFFAOYSA-N
XLogP2.85
TPSA175.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 [4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate (CID 149179779) is [4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate is CSc1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of [4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The InChIKey is XASKMXFBAVDIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN6O5PS/c1-31-13-2-9(11(18)3-12(13)19)15-14-16(29-23-17(14)20)10(5-21-15)8-4-22-24(6-8)7-28-30(25,26)27/h2-6H,7,19H2,1H3,(H2,20,23)(H2,25,26,27).
What are the key properties of [4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
[4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 466.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 149179779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).