[[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H19N4O13P3 — CID 58013210

About [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 58013210) has the molecular formula C12H19N4O13P3 and a molecular weight of 520.22 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 58013210
• Molecular Formula: C12H19N4O13P3
• Molecular Weight: 520.22 g/mol
• Exact Mass: 520.02
• IUPAC Name: [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1ncnn2c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]3(C)O)cnc12
• InChI: InChI=1S/C12H19N4O13P3/c1-6-11-13-3-7(16(11)15-5-14-6)10-12(2,18)9(17)8(27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,8-10,17-18H,4H2,1-2H3,(H,22,23)(H,24,25)(H2,19,20,21)/t8-,9-,10+,12-/m1/s1
• InChIKey: WIHNGCSNRABIFI-MWGHHZFTSA-N
• XLogP: -0.67
• TPSA: 252.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	520.22
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 58013210) is [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1ncnn2c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]3(C)O)cnc12.

What is the InChIKey of [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is WIHNGCSNRABIFI-MWGHHZFTSA-N. The full InChI is InChI=1S/C12H19N4O13P3/c1-6-11-13-3-7(16(11)15-5-14-6)10-12(2,18)9(17)8(27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,8-10,17-18H,4H2,1-2H3,(H,22,23)(H,24,25)(H2,19,20,21)/t8-,9-,10+,12-/m1/s1.

What are the key properties of [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 520.22 g/mol, XLogP of -0.67, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 58013210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).