tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C12H28N9O12P3 — CID 140691995

About tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 140691995) has the molecular formula C12H28N9O12P3 and a molecular weight of 583.33 g/mol. Its IUPAC name is tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 140691995
• Molecular Formula: C12H28N9O12P3
• Molecular Weight: 583.33 g/mol
• Exact Mass: 583.11
• IUPAC Name: tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: C#C[C@]1(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O[C@@H](c2cnc3c(N)ncnn23)C[C@@H]1O.[NH4+].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C12H16N5O12P3.4H3N/c1-2-12(5-26-31(22,23)29-32(24,25)28-30(19,20)21)9(18)3-8(27-12)7-4-14-11-10(13)15-6-16-17(7)11;;;;/h1,4,6,8-9,18H,3,5H2,(H,22,23)(H,24,25)(H2,13,15,16)(H2,19,20,21);4*1H3/t8-,9+,12-;;;;/m1..../s1
• InChIKey: ZTXILCFEXOYEBW-LCBDJUJQSA-N
• XLogP: -1.78
• TPSA: 415.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.33
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 140691995) is tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is C#C[C@]1(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O[C@@H](c2cnc3c(N)ncnn23)C[C@@H]1O.[NH4+].[NH4+].[NH4+].[NH4+].

What is the InChIKey of tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is ZTXILCFEXOYEBW-LCBDJUJQSA-N. The full InChI is InChI=1S/C12H16N5O12P3.4H3N/c1-2-12(5-26-31(22,23)29-32(24,25)28-30(19,20)21)9(18)3-8(27-12)7-4-14-11-10(13)15-6-16-17(7)11;;;;/h1,4,6,8-9,18H,3,5H2,(H,22,23)(H,24,25)(H2,13,15,16)(H2,19,20,21);4*1H3/t8-,9+,12-;;;;/m1..../s1.

What are the key properties of tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 583.33 g/mol, XLogP of -1.78, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 140691995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).