9-[(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-amino-8-phenyl-1H-purin-6-one

C16H15N5O7P- — CID 157421489

About 9-[(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-amino-8-phenyl-1H-purin-6-one

9-[(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-amino-8-phenyl-1H-purin-6-one (PubChem CID 157421489) has the molecular formula C16H15N5O7P- and a molecular weight of 420.30 g/mol. Its IUPAC name is 9-[(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-amino-8-phenyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(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-amino-8-phenyl-1H-purin-6-one
• PubChem CID: 157421489
• Molecular Formula: C16H15N5O7P-
• Molecular Weight: 420.30 g/mol
• Exact Mass: 420.07
• IUPAC Name: 9-[(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-amino-8-phenyl-1H-purin-6-one
• SMILES: Nc1nc2c(nc(-c3ccccc3)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)[nH]1
• InChI: InChI=1S/C16H16N5O7P/c17-16-19-13-9(14(23)20-16)18-12(7-4-2-1-3-5-7)21(13)15-10(22)11-8(27-15)6-26-29(24,25)28-11/h1-5,8,10-11,15,22H,6H2,(H,24,25)(H3,17,19,20,23)/p-1/t8?,10?,11-,15-/m1/s1
• InChIKey: NQACNAKZVQWHTF-HTNOARQDSA-M
• XLogP: -0.49
• TPSA: 177.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.30
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	3
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 9-[(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-amino-8-phenyl-1H-purin-6-one?

The IUPAC name of 9-[(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-amino-8-phenyl-1H-purin-6-one (CID 157421489) is 9-[(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-amino-8-phenyl-1H-purin-6-one.

What is the SMILES notation for 9-[(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-amino-8-phenyl-1H-purin-6-one?

The canonical SMILES for 9-[(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-amino-8-phenyl-1H-purin-6-one is Nc1nc2c(nc(-c3ccccc3)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)[nH]1.

What is the InChIKey of 9-[(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-amino-8-phenyl-1H-purin-6-one?

The InChIKey is NQACNAKZVQWHTF-HTNOARQDSA-M. The full InChI is InChI=1S/C16H16N5O7P/c17-16-19-13-9(14(23)20-16)18-12(7-4-2-1-3-5-7)21(13)15-10(22)11-8(27-15)6-26-29(24,25)28-11/h1-5,8,10-11,15,22H,6H2,(H,24,25)(H3,17,19,20,23)/p-1/t8?,10?,11-,15-/m1/s1.

What are the key properties of 9-[(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-amino-8-phenyl-1H-purin-6-one?

9-[(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-amino-8-phenyl-1H-purin-6-one has a molecular weight of 420.30 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(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-amino-8-phenyl-1H-purin-6-one is sourced from PubChem (CID 157421489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).