sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one

C18H14BrN5NaO7P — CID 23672711

About sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one

sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one (PubChem CID 23672711) has the molecular formula C18H14BrN5NaO7P and a molecular weight of 546.21 g/mol. Its IUPAC name is sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one
• PubChem CID: 23672711
• Molecular Formula: C18H14BrN5NaO7P
• Molecular Weight: 546.21 g/mol
• Exact Mass: 544.97
• IUPAC Name: sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one
• SMILES: O=c1c2nc(Br)n([C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]4[C@H]3O)c2nc2[nH]c(-c3ccccc3)cn12.[Na+]
• InChI: InChI=1S/C18H15BrN5O7P.Na/c19-17-21-11-14(24(17)16-12(25)13-10(30-16)7-29-32(27,28)31-13)22-18-20-9(6-23(18)15(11)26)8-4-2-1-3-5-8;/h1-6,10,12-13,16,25H,7H2,(H,20,22)(H,27,28);/q;+1/p-1/t10-,12-,13-,16-;/m1./s1
• InChIKey: LQASFKCVADUGMQ-KHXPSBENSA-M
• XLogP: -2.05
• TPSA: 156.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.21
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one?

The IUPAC name of sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one (CID 23672711) is sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one.

What is the SMILES notation for sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one?

The canonical SMILES for sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one is O=c1c2nc(Br)n([C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]4[C@H]3O)c2nc2[nH]c(-c3ccccc3)cn12.[Na+].

What is the InChIKey of sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one?

The InChIKey is LQASFKCVADUGMQ-KHXPSBENSA-M. The full InChI is InChI=1S/C18H15BrN5O7P.Na/c19-17-21-11-14(24(17)16-12(25)13-10(30-16)7-29-32(27,28)31-13)22-18-20-9(6-23(18)15(11)26)8-4-2-1-3-5-8;/h1-6,10,12-13,16,25H,7H2,(H,20,22)(H,27,28);/q;+1/p-1/t10-,12-,13-,16-;/m1./s1.

What are the key properties of sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one?

sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 546.21 g/mol, XLogP of -2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[(4aR,6R,7R,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-phenyl-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 23672711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).