[[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H15N6O14P3 — CID 161400608

About [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 161400608) has the molecular formula C11H15N6O14P3 and a molecular weight of 548.19 g/mol. Its IUPAC name is [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 161400608
• Molecular Formula: C11H15N6O14P3
• Molecular Weight: 548.19 g/mol
• Exact Mass: 547.99
• IUPAC Name: [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cn1nc(C#N)c2nnn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c(=O)c21
• InChI: InChI=1S/C11H15N6O14P3/c1-16-7-6(4(2-12)14-16)13-15-17(10(7)20)11-9(19)8(18)5(29-11)3-28-33(24,25)31-34(26,27)30-32(21,22)23/h5,8-9,11,18-19H,3H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)
• InChIKey: VUENMSIDCKXMEP-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 298.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.19
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 161400608) is [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cn1nc(C#N)c2nnn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c(=O)c21.

What is the InChIKey of [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is VUENMSIDCKXMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N6O14P3/c1-16-7-6(4(2-12)14-16)13-15-17(10(7)20)11-9(19)8(18)5(29-11)3-28-33(24,25)31-34(26,27)30-32(21,22)23/h5,8-9,11,18-19H,3H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23).

What are the key properties of [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 548.19 g/mol, XLogP of -2.64, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 161400608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).