[[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate

C11H12N5O11P2-3 — CID 162426572

About [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate

[[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 162426572) has the molecular formula C11H12N5O11P2-3 and a molecular weight of 452.19 g/mol. Its IUPAC name is [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 162426572
• Molecular Formula: C11H12N5O11P2-3
• Molecular Weight: 452.19 g/mol
• Exact Mass: 452.00
• IUPAC Name: [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@]3(COP(=O)([O-])OP(=O)([O-])[O-])CO[C@H]2C3O)c(=O)[nH]1
• InChI: InChI=1S/C11H15N5O11P2/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(26-9,1-24-5)2-25-29(22,23)27-28(19,20)21/h3,5-6,9,17H,1-2H2,(H,22,23)(H2,19,20,21)(H3,12,14,15,18)/p-3/t5-,6?,9+,11+/m0/s1
• InChIKey: CJIGJBHCWQILAY-VXEZAODTSA-K
• XLogP: -3.94
• TPSA: 250.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.19
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate (CID 162426572) is [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate is Nc1nc2c(ncn2[C@@H]2O[C@@]3(COP(=O)([O-])OP(=O)([O-])[O-])CO[C@H]2C3O)c(=O)[nH]1.

What is the InChIKey of [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is CJIGJBHCWQILAY-VXEZAODTSA-K. The full InChI is InChI=1S/C11H15N5O11P2/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(26-9,1-24-5)2-25-29(22,23)27-28(19,20)21/h3,5-6,9,17H,1-2H2,(H,22,23)(H2,19,20,21)(H3,12,14,15,18)/p-3/t5-,6?,9+,11+/m0/s1.

What are the key properties of [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate?

[[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 452.19 g/mol, XLogP of -3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 162426572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).