[[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H22NO14P3 — CID 122543177

About [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543177) has the molecular formula C13H22NO14P3 and a molecular weight of 509.23 g/mol. Its IUPAC name is [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122543177
• Molecular Formula: C13H22NO14P3
• Molecular Weight: 509.23 g/mol
• Exact Mass: 509.03
• IUPAC Name: [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CO[C@H]1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cc(C)c(=O)[nH]c1C
• InChI: InChI=1S/C13H22NO14P3/c1-6-4-8(7(2)14-13(6)16)11-12(24-3)10(15)9(26-11)5-25-30(20,21)28-31(22,23)27-29(17,18)19/h4,9-12,15H,5H2,1-3H3,(H,14,16)(H,20,21)(H,22,23)(H2,17,18,19)/t9-,10?,11+,12+/m1/s1
• InChIKey: AABHCGGWJUQOBS-VIVKNYSDSA-N
• XLogP: 0.15
• TPSA: 231.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.23
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543177) is [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CO[C@H]1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cc(C)c(=O)[nH]c1C.

What is the InChIKey of [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is AABHCGGWJUQOBS-VIVKNYSDSA-N. The full InChI is InChI=1S/C13H22NO14P3/c1-6-4-8(7(2)14-13(6)16)11-12(24-3)10(15)9(26-11)5-25-30(20,21)28-31(22,23)27-29(17,18)19/h4,9-12,15H,5H2,1-3H3,(H,14,16)(H,20,21)(H,22,23)(H2,17,18,19)/t9-,10?,11+,12+/m1/s1.

What are the key properties of [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 509.23 g/mol, XLogP of 0.15, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).