[[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H19N6O14P3 — CID 160965138

About [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 160965138) has the molecular formula C12H19N6O14P3 and a molecular weight of 564.23 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 160965138
• Molecular Formula: C12H19N6O14P3
• Molecular Weight: 564.23 g/mol
• Exact Mass: 564.02
• IUPAC Name: [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(=O)Nc1nc2c(ncn2[C@H]2C[C@@H](ON)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
• InChI: InChI=1S/C12H19N6O14P3/c1-5(19)15-12-16-10-9(11(20)17-12)14-4-18(10)8-2-6(30-13)7(29-8)3-28-34(24,25)32-35(26,27)31-33(21,22)23/h4,6-8H,2-3,13H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H2,15,16,17,19,20)/t6-,7-,8-/m1/s1
• InChIKey: LSJPYQZAXICQGL-BWZBUEFSSA-N
• XLogP: -1.03
• TPSA: 296.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.23
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 160965138) is [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(=O)Nc1nc2c(ncn2[C@H]2C[C@@H](ON)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1.

What is the InChIKey of [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is LSJPYQZAXICQGL-BWZBUEFSSA-N. The full InChI is InChI=1S/C12H19N6O14P3/c1-5(19)15-12-16-10-9(11(20)17-12)14-4-18(10)8-2-6(30-13)7(29-8)3-28-34(24,25)32-35(26,27)31-33(21,22)23/h4,6-8H,2-3,13H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H2,15,16,17,19,20)/t6-,7-,8-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 564.23 g/mol, XLogP of -1.03, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 160965138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).