[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C31H52N11O19P3 — CID 162121293

About [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 162121293) has the molecular formula C31H52N11O19P3 and a molecular weight of 975.74 g/mol. Its IUPAC name is [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 162121293
• Molecular Formula: C31H52N11O19P3
• Molecular Weight: 975.74 g/mol
• Exact Mass: 975.27
• IUPAC Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCn1cc(COC2C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n3cnc4c(=O)[nH]c(N)nc43)C2O)nn1
• InChI: InChI=1S/C31H52N11O19P3/c1-19-21(36-31(46)35-19)5-3-2-4-6-23(43)33-7-9-54-11-13-56-14-12-55-10-8-41-15-20(39-40-41)16-57-26-22(17-58-63(50,51)61-64(52,53)60-62(47,48)49)59-29(25(26)44)42-18-34-24-27(42)37-30(32)38-28(24)45/h15,18-19,21-22,25-26,29,44H,2-14,16-17H2,1H3,(H,33,43)(H,50,51)(H,52,53)(H2,35,36,46)(H2,47,48,49)(H3,32,37,38,45)/t19-,21+,22?,25?,26?,29?/m0/s1
• InChIKey: ZHLCBPUYRGHWKU-ZIDIJRIUSA-N
• XLogP: -1.33
• TPSA: 416.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.74
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 162121293) is [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCn1cc(COC2C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n3cnc4c(=O)[nH]c(N)nc43)C2O)nn1.

What is the InChIKey of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ZHLCBPUYRGHWKU-ZIDIJRIUSA-N. The full InChI is InChI=1S/C31H52N11O19P3/c1-19-21(36-31(46)35-19)5-3-2-4-6-23(43)33-7-9-54-11-13-56-14-12-55-10-8-41-15-20(39-40-41)16-57-26-22(17-58-63(50,51)61-64(52,53)60-62(47,48)49)59-29(25(26)44)42-18-34-24-27(42)37-30(32)38-28(24)45/h15,18-19,21-22,25-26,29,44H,2-14,16-17H2,1H3,(H,33,43)(H,50,51)(H,52,53)(H2,35,36,46)(H2,47,48,49)(H3,32,37,38,45)/t19-,21+,22?,25?,26?,29?/m0/s1.

What are the key properties of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 975.74 g/mol, XLogP of -1.33, 29 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[1-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 162121293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).