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

C12H19N6O12P3 — CID 90125369

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

[[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90125369) has the molecular formula C12H19N6O12P3 and a molecular weight of 532.24 g/mol. Its IUPAC name is [[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 90125369
• Molecular Formula: C12H19N6O12P3
• Molecular Weight: 532.24 g/mol
• Exact Mass: 532.03
• IUPAC Name: [[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc(N)c2ncn([C@@H]3O[C@@]4(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC[C@@H]3[C@@H]4O)c2n1
• InChI: InChI=1S/C12H19N6O12P3/c13-8-6-9(17-11(14)16-8)18(4-15-6)10-5-1-2-12(28-10,7(5)19)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h4-5,7,10,19H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H4,13,14,16,17)/t5-,7+,10-,12-/m1/s1
• InChIKey: BZNYKBPWQQNENR-OEBFKYMWSA-N
• XLogP: -0.63
• TPSA: 284.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	532.24
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90125369) is [[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc(N)c2ncn([C@@H]3O[C@@]4(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC[C@@H]3[C@@H]4O)c2n1.

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

The InChIKey is BZNYKBPWQQNENR-OEBFKYMWSA-N. The full InChI is InChI=1S/C12H19N6O12P3/c13-8-6-9(17-11(14)16-8)18(4-15-6)10-5-1-2-12(28-10,7(5)19)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h4-5,7,10,19H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H4,13,14,16,17)/t5-,7+,10-,12-/m1/s1.

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

[[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 532.24 g/mol, XLogP of -0.63, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90125369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).