3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one

C19H13BrN6O7P- — CID 162469733

About 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one

3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one (PubChem CID 162469733) has the molecular formula C19H13BrN6O7P- and a molecular weight of 548.23 g/mol. Its IUPAC name is 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one
• PubChem CID: 162469733
• Molecular Formula: C19H13BrN6O7P-
• Molecular Weight: 548.23 g/mol
• Exact Mass: 546.98
• IUPAC Name: 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one
• SMILES: [C-]#[N+]c1ccc(-c2cn3c(=O)c4nc(Br)n([C@@H]5OC6COP(=O)([O-])O[C@H]6C5O)c4nc3[nH]2)cc1
• InChI: InChI=1S/C19H14BrN6O7P/c1-21-9-4-2-8(3-5-9)10-6-25-16(28)12-15(24-19(25)22-10)26(18(20)23-12)17-13(27)14-11(32-17)7-31-34(29,30)33-14/h2-6,11,13-14,17,27H,7H2,(H,22,24)(H,29,30)/p-1/t11?,13?,14-,17-/m1/s1
• InChIKey: DDTXMZQHKXXAGE-RAQJGYKDSA-M
• XLogP: 1.49
• TPSA: 160.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.23
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one?

The IUPAC name of 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one (CID 162469733) is 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one.

What is the SMILES notation for 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one?

The canonical SMILES for 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one is [C-]#[N+]c1ccc(-c2cn3c(=O)c4nc(Br)n([C@@H]5OC6COP(=O)([O-])O[C@H]6C5O)c4nc3[nH]2)cc1.

What is the InChIKey of 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one?

The InChIKey is DDTXMZQHKXXAGE-RAQJGYKDSA-M. The full InChI is InChI=1S/C19H14BrN6O7P/c1-21-9-4-2-8(3-5-9)10-6-25-16(28)12-15(24-19(25)22-10)26(18(20)23-12)17-13(27)14-11(32-17)7-31-34(29,30)33-14/h2-6,11,13-14,17,27H,7H2,(H,22,24)(H,29,30)/p-1/t11?,13?,14-,17-/m1/s1.

What are the key properties of 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one?

3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 548.23 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(4-isocyanophenyl)-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 162469733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).