[(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

C19H23FN7O7P — CID 171422396

About [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

[(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (PubChem CID 171422396) has the molecular formula C19H23FN7O7P and a molecular weight of 511.41 g/mol. Its IUPAC name is [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
• PubChem CID: 171422396
• Molecular Formula: C19H23FN7O7P
• Molecular Weight: 511.41 g/mol
• Exact Mass: 511.14
• IUPAC Name: [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
• SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)n2ccnc2)C(OC(=O)CCC(C)=O)[C@@H]1F
• InChI: InChI=1S/C19H23FN7O7P/c1-11(28)3-4-13(29)34-16-12(7-32-35(30,31)26-6-5-22-9-26)33-19(14(16)20)27-10-25-15-17(21-2)23-8-24-18(15)27/h5-6,8-10,12,14,16,19H,3-4,7H2,1-2H3,(H,30,31)(H,21,23,24)/t12-,14+,16?,19-/m1/s1
• InChIKey: MBZDBPXVKSPCGB-DDAVFFBNSA-N
• XLogP: 1.25
• TPSA: 172.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
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,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The IUPAC name of [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (CID 171422396) is [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.

What is the SMILES notation for [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The canonical SMILES for [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)n2ccnc2)C(OC(=O)CCC(C)=O)[C@@H]1F.

What is the InChIKey of [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

The InChIKey is MBZDBPXVKSPCGB-DDAVFFBNSA-N. The full InChI is InChI=1S/C19H23FN7O7P/c1-11(28)3-4-13(29)34-16-12(7-32-35(30,31)26-6-5-22-9-26)33-19(14(16)20)27-10-25-15-17(21-2)23-8-24-18(15)27/h5-6,8-10,12,14,16,19H,3-4,7H2,1-2H3,(H,30,31)(H,21,23,24)/t12-,14+,16?,19-/m1/s1.

What are the key properties of [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?

[(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid has a molecular weight of 511.41 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 171422396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).