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

C18H15N5NaO7P — CID 74084875

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

sodium 3-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one (PubChem CID 74084875) has the molecular formula C18H15N5NaO7P and a molecular weight of 467.31 g/mol. Its IUPAC name is sodium 3-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: sodium 3-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one
• PubChem CID: 74084875
• Molecular Formula: C18H15N5NaO7P
• Molecular Weight: 467.31 g/mol
• Exact Mass: 467.06
• IUPAC Name: sodium 3-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one
• SMILES: O=c1c2ncn(C3OC4COP(=O)([O-])OC4C3O)c2nc2[nH]c(-c3ccccc3)cn12.[Na+]
• InChI: InChI=1S/C18H16N5O7P.Na/c24-13-14-11(7-28-31(26,27)30-14)29-17(13)23-8-19-12-15(23)21-18-20-10(6-22(18)16(12)25)9-4-2-1-3-5-9;/h1-6,8,11,13-14,17,24H,7H2,(H,20,21)(H,26,27);/q;+1/p-1
• InChIKey: IGIOCJJIGJLGKR-UHFFFAOYSA-M
• XLogP: -2.81
• TPSA: 156.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.31
LogP ≤ 5	-2.81
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-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one?

The IUPAC name of sodium 3-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one (CID 74084875) is sodium 3-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one.

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

The canonical SMILES for sodium 3-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one is O=c1c2ncn(C3OC4COP(=O)([O-])OC4C3O)c2nc2[nH]c(-c3ccccc3)cn12.[Na+].

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

The InChIKey is IGIOCJJIGJLGKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N5O7P.Na/c24-13-14-11(7-28-31(26,27)30-14)29-17(13)23-8-19-12-15(23)21-18-20-10(6-22(18)16(12)25)9-4-2-1-3-5-9;/h1-6,8,11,13-14,17,24H,7H2,(H,20,21)(H,26,27);/q;+1/p-1.

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

sodium 3-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 467.31 g/mol, XLogP of -2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-(7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 74084875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).