5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine

C51H50N20O7+2 — CID 87614197

About 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine

5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 87614197) has the molecular formula C51H50N20O7+2 and a molecular weight of 1055.09 g/mol. Its IUPAC name is 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
• PubChem CID: 87614197
• Molecular Formula: C51H50N20O7+2
• Molecular Weight: 1055.09 g/mol
• Exact Mass: 1054.42
• IUPAC Name: 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
• SMILES: C=Cc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)n1.CC(C)(C)[N+]1(C(=O)O)C=C(Cn2nnc3c(-c4ccco4)nc(N)nc32)c2ccccc21.CC(C)(C)[N+]1(C(=O)O)N=Nc2c(-c3ccco3)nc(N)nc21
• InChI: InChI=1S/C22H21N7O3.C16H13N7O.C13H14N6O3/c1-22(2,3)29(21(30)31)12-13(14-7-4-5-8-15(14)29)11-28-19-18(26-27-28)17(24-20(23)25-19)16-9-6-10-32-16;1-2-10-5-3-6-11(18-10)9-23-15-14(21-22-23)13(19-16(17)20-15)12-7-4-8-24-12;1-13(2,3)19(12(20)21)10-9(17-18-19)8(15-11(14)16-10)7-5-4-6-22-7/h4-10,12H,11H2,1-3H3,(H2-,23,24,25,27,30,31);2-8H,1,9H2,(H2,17,19,20);4-6H,1-3H3,(H2-,14,15,16,18,20,21)/p+2
• InChIKey: RMVQBKROKDOLND-UHFFFAOYSA-P
• XLogP: 9.17
• TPSA: 368.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.09
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?

The IUPAC name of 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine (CID 87614197) is 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine.

What is the SMILES notation for 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?

The canonical SMILES for 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine is C=Cc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)n1.CC(C)(C)[N+]1(C(=O)O)C=C(Cn2nnc3c(-c4ccco4)nc(N)nc32)c2ccccc21.CC(C)(C)[N+]1(C(=O)O)N=Nc2c(-c3ccco3)nc(N)nc21.

What is the InChIKey of 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?

The InChIKey is RMVQBKROKDOLND-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H21N7O3.C16H13N7O.C13H14N6O3/c1-22(2,3)29(21(30)31)12-13(14-7-4-5-8-15(14)29)11-28-19-18(26-27-28)17(24-20(23)25-19)16-9-6-10-32-16;1-2-10-5-3-6-11(18-10)9-23-15-14(21-22-23)13(19-16(17)20-15)12-7-4-8-24-12;1-13(2,3)19(12(20)21)10-9(17-18-19)8(15-11(14)16-10)7-5-4-6-22-7/h4-10,12H,11H2,1-3H3,(H2-,23,24,25,27,30,31);2-8H,1,9H2,(H2,17,19,20);4-6H,1-3H3,(H2-,14,15,16,18,20,21)/p+2.

What are the key properties of 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?

5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 1055.09 g/mol, XLogP of 9.17, 8 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-tert-butyl-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-ium-3-carboxylic acid;3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-1-tert-butylindol-1-ium-1-carboxylic acid;3-[(6-ethenyl-2-pyridinyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 87614197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).