[[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H16N9O12P3 — CID 90125367

About [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90125367) has the molecular formula C11H16N9O12P3 and a molecular weight of 559.22 g/mol. Its IUPAC name is [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 90125367
• Molecular Formula: C11H16N9O12P3
• Molecular Weight: 559.22 g/mol
• Exact Mass: 559.01
• IUPAC Name: [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cnc2c(N)nc(N)nc21
• InChI: InChI=1S/C11H16N9O12P3/c12-7-4-8(17-10(13)16-7)20(3-15-4)9-5-6(18-19-14)11(30-9,1-28-5)2-29-34(24,25)32-35(26,27)31-33(21,22)23/h3,5-6,9H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H4,12,13,16,17)/t5-,6+,9-,11-/m1/s1
• InChIKey: ZDVLTUGVUNTCBU-HLJYALQUSA-N
• XLogP: -0.32
• TPSA: 322.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	559.22
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90125367) is [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cnc2c(N)nc(N)nc21.

What is the InChIKey of [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ZDVLTUGVUNTCBU-HLJYALQUSA-N. The full InChI is InChI=1S/C11H16N9O12P3/c12-7-4-8(17-10(13)16-7)20(3-15-4)9-5-6(18-19-14)11(30-9,1-28-5)2-29-34(24,25)32-35(26,27)31-33(21,22)23/h3,5-6,9H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H4,12,13,16,17)/t5-,6+,9-,11-/m1/s1.

What are the key properties of [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 559.22 g/mol, XLogP of -0.32, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90125367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).