[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H22N5O14P3 — CID 172873669

About [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 172873669) has the molecular formula C17H22N5O14P3 and a molecular weight of 613.31 g/mol. Its IUPAC name is [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 172873669
• Molecular Formula: C17H22N5O14P3
• Molecular Weight: 613.31 g/mol
• Exact Mass: 613.04
• IUPAC Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OCc3ccccc3)C2O)c(=O)[nH]1
• InChI: InChI=1S/C17H22N5O14P3/c18-17-20-14-11(15(24)21-17)19-8-22(14)16-12(23)13(32-6-9-4-2-1-3-5-9)10(34-16)7-33-38(28,29)36-39(30,31)35-37(25,26)27/h1-5,8,10,12-13,16,23H,6-7H2,(H,28,29)(H,30,31)(H2,25,26,27)(H3,18,20,21,24)
• InChIKey: GKNJRRUERJECKC-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 288.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.31
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 172873669) is [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-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-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OCc3ccccc3)C2O)c(=O)[nH]1.

What is the InChIKey of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is GKNJRRUERJECKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N5O14P3/c18-17-20-14-11(15(24)21-17)19-8-22(14)16-12(23)13(32-6-9-4-2-1-3-5-9)10(34-16)7-33-38(28,29)36-39(30,31)35-37(25,26)27/h1-5,8,10,12-13,16,23H,6-7H2,(H,28,29)(H,30,31)(H2,25,26,27)(H3,18,20,21,24).

What are the key properties of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 613.31 g/mol, XLogP of -0.11, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 172873669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).