[[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C7H12N3O12P3-4 — CID 59914489

About [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 59914489) has the molecular formula C7H12N3O12P3-4 and a molecular weight of 423.10 g/mol. Its IUPAC name is [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 59914489
• Molecular Formula: C7H12N3O12P3-4
• Molecular Weight: 423.10 g/mol
• Exact Mass: 422.97
• IUPAC Name: [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: C[C@H]1C[C@@H](O)[C@@](CN=[N+]=[N-])(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1
• InChI: InChI=1S/C7H16N3O12P3/c1-5-2-6(11)7(20-5,3-9-10-8)4-19-24(15,16)22-25(17,18)21-23(12,13)14/h5-6,11H,2-4H2,1H3,(H,15,16)(H,17,18)(H2,12,13,14)/p-4/t5-,6+,7+/m0/s1
• InChIKey: KCNMPOOGPIERAO-RRKCRQDMSA-J
• XLogP: -1.98
• TPSA: 249.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.10
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 59914489) is [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is C[C@H]1C[C@@H](O)[C@@](CN=[N+]=[N-])(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1.

What is the InChIKey of [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is KCNMPOOGPIERAO-RRKCRQDMSA-J. The full InChI is InChI=1S/C7H16N3O12P3/c1-5-2-6(11)7(20-5,3-9-10-8)4-19-24(15,16)22-25(17,18)21-23(12,13)14/h5-6,11H,2-4H2,1H3,(H,15,16)(H,17,18)(H2,12,13,14)/p-4/t5-,6+,7+/m0/s1.

What are the key properties of [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

[[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 423.10 g/mol, XLogP of -1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3R,5S)-2-(azidomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 59914489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).