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

C18H14BrN6O9P — CID 159747637

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

3-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(3-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one (PubChem CID 159747637) has the molecular formula C18H14BrN6O9P and a molecular weight of 569.22 g/mol. Its IUPAC name is 3-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(3-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: 3-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(3-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one
• PubChem CID: 159747637
• Molecular Formula: C18H14BrN6O9P
• Molecular Weight: 569.22 g/mol
• Exact Mass: 567.97
• IUPAC Name: 3-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(3-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one
• SMILES: O=c1c2nc(Br)n([C@@H]3OC4COP(=O)(O)O[C@H]4C3O)c2nc2[nH]c(-c3cccc([N+](=O)[O-])c3)cn12
• InChI: InChI=1S/C18H14BrN6O9P/c19-17-21-11-14(24(17)16-12(26)13-10(33-16)6-32-35(30,31)34-13)22-18-20-9(5-23(18)15(11)27)7-2-1-3-8(4-7)25(28)29/h1-5,10,12-13,16,26H,6H2,(H,20,22)(H,30,31)/t10?,12?,13-,16-/m1/s1
• InChIKey: NRDWUHXLPLHDBH-OSIYLENDSA-N
• XLogP: 1.48
• TPSA: 196.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.22
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(3-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one (CID 159747637) is 3-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(3-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one.

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

The canonical SMILES for 3-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(3-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one is O=c1c2nc(Br)n([C@@H]3OC4COP(=O)(O)O[C@H]4C3O)c2nc2[nH]c(-c3cccc([N+](=O)[O-])c3)cn12.

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

The InChIKey is NRDWUHXLPLHDBH-OSIYLENDSA-N. The full InChI is InChI=1S/C18H14BrN6O9P/c19-17-21-11-14(24(17)16-12(26)13-10(33-16)6-32-35(30,31)34-13)22-18-20-9(5-23(18)15(11)27)7-2-1-3-8(4-7)25(28)29/h1-5,10,12-13,16,26H,6H2,(H,20,22)(H,30,31)/t10?,12?,13-,16-/m1/s1.

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

3-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(3-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 569.22 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-(3-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 159747637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).