[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate

C42H57F3N14O23P5- — CID 159209039

About [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate

[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate (PubChem CID 159209039) has the molecular formula C42H57F3N14O23P5- and a molecular weight of 1337.86 g/mol. Its IUPAC name is [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate
• PubChem CID: 159209039
• Molecular Formula: C42H57F3N14O23P5-
• Molecular Weight: 1337.86 g/mol
• Exact Mass: 1337.24
• IUPAC Name: [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate
• SMILES: CC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O.CC(OP(=O)(O)n1ccnc1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O.CC(OP(=O)([O-])O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C16H20FN6O5P.C13H20FN4O12P3.C13H18FN4O6P/c1-9(28-29(25,26)22-6-4-19-8-22)11-12(24)16(2,17)15(27-11)23-5-3-10-13(18)20-7-21-14(10)23;1-6(28-32(23,24)30-33(25,26)29-31(20,21)22)8-9(19)13(2,14)12(27-8)18-4-3-7-10(15)16-5-17-11(7)18;1-6(24-25(20,21)22)8-9(19)13(2,14)12(23-8)18-4-3-7-10(15)16-5-17-11(7)18/h3-9,11-12,15,24H,1-2H3,(H,25,26)(H2,18,20,21);3-6,8-9,12,19H,1-2H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22);3-6,8-9,12,19H,1-2H3,(H2,15,16,17)(H2,20,21,22)/p-1/t9?,11-,12-,15-,16-;2*6?,8-,9-,12-,13-/m111/s1
• InChIKey: KQGGSYXUOFLNII-ZKRWMGGRSA-M
• XLogP: 1.85
• TPSA: 552.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.86
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate?

The IUPAC name of [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate (CID 159209039) is [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate.

What is the SMILES notation for [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate?

The canonical SMILES for [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate is CC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O.CC(OP(=O)(O)n1ccnc1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O.CC(OP(=O)([O-])O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O.

What is the InChIKey of [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate?

The InChIKey is KQGGSYXUOFLNII-ZKRWMGGRSA-M. The full InChI is InChI=1S/C16H20FN6O5P.C13H20FN4O12P3.C13H18FN4O6P/c1-9(28-29(25,26)22-6-4-19-8-22)11-12(24)16(2,17)15(27-11)23-5-3-10-13(18)20-7-21-14(10)23;1-6(28-32(23,24)30-33(25,26)29-31(20,21)22)8-9(19)13(2,14)12(27-8)18-4-3-7-10(15)16-5-17-11(7)18;1-6(24-25(20,21)22)8-9(19)13(2,14)12(23-8)18-4-3-7-10(15)16-5-17-11(7)18/h3-9,11-12,15,24H,1-2H3,(H,25,26)(H2,18,20,21);3-6,8-9,12,19H,1-2H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22);3-6,8-9,12,19H,1-2H3,(H2,15,16,17)(H2,20,21,22)/p-1/t9?,11-,12-,15-,16-;2*6?,8-,9-,12-,13-/m111/s1.

What are the key properties of [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate?

[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate has a molecular weight of 1337.86 g/mol, XLogP of 1.85, 17 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy-imidazol-1-ylphosphinic acid;1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethyl hydrogen phosphate is sourced from PubChem (CID 159209039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).