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

C12H15FN5O13P3 — CID 137062488

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

[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137062488) has the molecular formula C12H15FN5O13P3 and a molecular weight of 549.19 g/mol. Its IUPAC name is [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 137062488
• Molecular Formula: C12H15FN5O13P3
• Molecular Weight: 549.19 g/mol
• Exact Mass: 548.99
• IUPAC Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CC1C(n2cnc3c(=O)[nH]c(N)nc32)OC(F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O
• InChI: InChI=1S/C12H15FN5O13P3/c1-2-5-7(19)12(13,3-28-33(24,25)31-34(26,27)30-32(21,22)23)29-10(5)18-4-15-6-8(18)16-11(14)17-9(6)20/h1,4-5,7,10,19H,3H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)
• InChIKey: JXJFLLPPBPEGJD-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 278.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.19
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137062488) is [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1C(n2cnc3c(=O)[nH]c(N)nc32)OC(F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O.

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

The InChIKey is JXJFLLPPBPEGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN5O13P3/c1-2-5-7(19)12(13,3-28-33(24,25)31-34(26,27)30-32(21,22)23)29-10(5)18-4-15-6-8(18)16-11(14)17-9(6)20/h1,4-5,7,10,19H,3H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20).

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

[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 549.19 g/mol, XLogP of -1.15, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137062488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).