[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H17FN5O13P3 — CID 137454105

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

[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137454105) has the molecular formula C11H17FN5O13P3 and a molecular weight of 539.20 g/mol. Its IUPAC name is [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 137454105
• Molecular Formula: C11H17FN5O13P3
• Molecular Weight: 539.20 g/mol
• Exact Mass: 539.00
• IUPAC Name: [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@@H]1[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
• InChI: InChI=1S/C11H17FN5O13P3/c1-4-6(18)11(12,2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(4)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9+,11+/m0/s1
• InChIKey: IUXCBNUTZOECTK-RYNVUYHKSA-N
• XLogP: -0.76
• TPSA: 278.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.20
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	7
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 [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137454105) is [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@H]1[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.

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

The InChIKey is IUXCBNUTZOECTK-RYNVUYHKSA-N. The full InChI is InChI=1S/C11H17FN5O13P3/c1-4-6(18)11(12,2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(4)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9+,11+/m0/s1.

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

[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 539.20 g/mol, XLogP of -0.76, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137454105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).