3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid

C19H21N7O5 — CID 175668630

About 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid

3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid (PubChem CID 175668630) has the molecular formula C19H21N7O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid
• PubChem CID: 175668630
• Molecular Formula: C19H21N7O5
• Molecular Weight: 427.42 g/mol
• Exact Mass: 427.16
• IUPAC Name: 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid
• SMILES: Nc1nc2cc(-c3nn(CCOCCOCCC(=O)O)c4ncnc(N)c34)ccc2o1
• InChI: InChI=1S/C19H21N7O5/c20-17-15-16(11-1-2-13-12(9-11)24-19(21)31-13)25-26(18(15)23-10-22-17)4-6-30-8-7-29-5-3-14(27)28/h1-2,9-10H,3-8H2,(H2,21,24)(H,27,28)(H2,20,22,23)
• InChIKey: SJGVGOCWZWDLRN-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 177.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid (CID 175668630) is 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid is Nc1nc2cc(-c3nn(CCOCCOCCC(=O)O)c4ncnc(N)c34)ccc2o1.

What is the InChIKey of 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid?

The InChIKey is SJGVGOCWZWDLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5/c20-17-15-16(11-1-2-13-12(9-11)24-19(21)31-13)25-26(18(15)23-10-22-17)4-6-30-8-7-29-5-3-14(27)28/h1-2,9-10H,3-8H2,(H2,21,24)(H,27,28)(H2,20,22,23).

What are the key properties of 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid has a molecular weight of 427.42 g/mol, XLogP of 1.31, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 175668630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).