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

C12H15FN5O14P3 — CID 136981976

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

[[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 136981976) has the molecular formula C12H15FN5O14P3 and a molecular weight of 565.19 g/mol. Its IUPAC name is [[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 136981976
• Molecular Formula: C12H15FN5O14P3
• Molecular Weight: 565.19 g/mol
• Exact Mass: 564.98
• IUPAC Name: [[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#C[C@]1(O)C(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/C12H15FN5O14P3/c1-2-11(21)8(20)12(13,3-29-34(25,26)32-35(27,28)31-33(22,23)24)30-9(11)18-4-15-5-6(18)16-10(14)17-7(5)19/h1,4,8-9,20-21H,3H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,14,16,17,19)/t8-,9?,11+,12+/m0/s1
• InChIKey: MXYBEKWDMRRHJW-NKSVPSKWSA-N
• XLogP: -2.04
• TPSA: 299.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.19
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 136981976) is [[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#C[C@]1(O)C(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,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is MXYBEKWDMRRHJW-NKSVPSKWSA-N. The full InChI is InChI=1S/C12H15FN5O14P3/c1-2-11(21)8(20)12(13,3-29-34(25,26)32-35(27,28)31-33(22,23)24)30-9(11)18-4-15-5-6(18)16-10(14)17-7(5)19/h1,4,8-9,20-21H,3H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,14,16,17,19)/t8-,9?,11+,12+/m0/s1.

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

[[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 565.19 g/mol, XLogP of -2.04, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 136981976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).