[[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C24H26FN4O13P3 — CID 57332120

About [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 57332120) has the molecular formula C24H26FN4O13P3 and a molecular weight of 690.41 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 57332120
• Molecular Formula: C24H26FN4O13P3
• Molecular Weight: 690.41 g/mol
• Exact Mass: 690.07
• IUPAC Name: [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: COc1ccc(-c2ccc(-c3cn([C@H]4C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4ncnc(N)c34)c(F)c2)cc1
• InChI: InChI=1S/C24H26FN4O13P3/c1-38-15-5-2-13(3-6-15)14-4-7-16(18(25)8-14)17-10-29(24-22(17)23(26)27-12-28-24)21-9-19(30)20(40-21)11-39-44(34,35)42-45(36,37)41-43(31,32)33/h2-8,10,12,19-21,30H,9,11H2,1H3,(H,34,35)(H,36,37)(H2,26,27,28)(H2,31,32,33)/t19-,20+,21+/m0/s1
• InChIKey: YMXUOKHJFUIQGF-PWRODBHTSA-N
• XLogP: 3.49
• TPSA: 255.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.41
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	6
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 [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 57332120) is [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is COc1ccc(-c2ccc(-c3cn([C@H]4C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4ncnc(N)c34)c(F)c2)cc1.

What is the InChIKey of [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is YMXUOKHJFUIQGF-PWRODBHTSA-N. The full InChI is InChI=1S/C24H26FN4O13P3/c1-38-15-5-2-13(3-6-15)14-4-7-16(18(25)8-14)17-10-29(24-22(17)23(26)27-12-28-24)21-9-19(30)20(40-21)11-39-44(34,35)42-45(36,37)41-43(31,32)33/h2-8,10,12,19-21,30H,9,11H2,1H3,(H,34,35)(H,36,37)(H2,26,27,28)(H2,31,32,33)/t19-,20+,21+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 690.41 g/mol, XLogP of 3.49, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[4-amino-5-[2-fluoro-4-(4-methoxyphenyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 57332120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).