[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H19N4O12P3 — CID 90806624

About [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90806624) has the molecular formula C14H19N4O12P3 and a molecular weight of 528.24 g/mol. Its IUPAC name is [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 90806624
• Molecular Formula: C14H19N4O12P3
• Molecular Weight: 528.24 g/mol
• Exact Mass: 528.02
• IUPAC Name: [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1(c2ccc3c(N)ncnn23)COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1C=C=O
• InChI: InChI=1S/C14H19N4O12P3/c1-14(12-3-2-10-13(15)16-8-17-18(10)12)7-27-11(9(14)4-5-19)6-28-32(23,24)30-33(25,26)29-31(20,21)22/h2-4,8-9,11H,6-7H2,1H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)
• InChIKey: XXVILMYGPWEYRZ-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 242.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.24
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90806624) is [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(c2ccc3c(N)ncnn23)COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1C=C=O.

What is the InChIKey of [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is XXVILMYGPWEYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N4O12P3/c1-14(12-3-2-10-13(15)16-8-17-18(10)12)7-27-11(9(14)4-5-19)6-28-32(23,24)30-33(25,26)29-31(20,21)22/h2-4,8-9,11H,6-7H2,1H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22).

What are the key properties of [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 528.24 g/mol, XLogP of 0.32, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90806624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).