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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron

C18H16BrN6O7P — CID 158428488

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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron

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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron (PubChem CID 158428488) has the molecular formula C18H16BrN6O7P and a molecular weight of 539.24 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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron.

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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron
• PubChem CID: 158428488
• Molecular Formula: C18H16BrN6O7P
• Molecular Weight: 539.24 g/mol
• Exact Mass: 538.00
• 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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron
• SMILES: Nc1ccc(-c2cn3c(=O)c4nc(Br)n([C@@H]5OC6COP(=O)([O-])O[C@H]6C5O)c4nc3[nH]2)cc1.[H+]
• InChI: InChI=1S/C18H16BrN6O7P/c19-17-22-11-14(25(17)16-12(26)13-10(31-16)6-30-33(28,29)32-13)23-18-21-9(5-24(18)15(11)27)7-1-3-8(20)4-2-7/h1-5,10,12-13,16,26H,6,20H2,(H,21,23)(H,28,29)/t10?,12?,13-,16-/m1/s1
• InChIKey: CHHSDAZELQMUKA-OSIYLENDSA-N
• XLogP: 0.64
• TPSA: 182.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.24
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron?

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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron (CID 158428488) 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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron.

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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron?

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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron is Nc1ccc(-c2cn3c(=O)c4nc(Br)n([C@@H]5OC6COP(=O)([O-])O[C@H]6C5O)c4nc3[nH]2)cc1.[H+].

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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron?

The InChIKey is CHHSDAZELQMUKA-OSIYLENDSA-N. The full InChI is InChI=1S/C18H16BrN6O7P/c19-17-22-11-14(25(17)16-12(26)13-10(31-16)6-30-33(28,29)32-13)23-18-21-9(5-24(18)15(11)27)7-1-3-8(20)4-2-7/h1-5,10,12-13,16,26H,6,20H2,(H,21,23)(H,28,29)/t10?,12?,13-,16-/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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron?

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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron has a molecular weight of 539.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 12 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]-6-(4-aminophenyl)-2-bromo-5H-imidazo[1,2-a]purin-9-one;hydron is sourced from PubChem (CID 158428488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).