2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone

C25H19Cl2FN4O5 — CID 87151082

About 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 87151082) has the molecular formula C25H19Cl2FN4O5 and a molecular weight of 545.35 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
• PubChem CID: 87151082
• Molecular Formula: C25H19Cl2FN4O5
• Molecular Weight: 545.35 g/mol
• Exact Mass: 544.07
• IUPAC Name: 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
• SMILES: C[C@]1(C(O)C(=O)c2ccccc2)O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1
• InChI: InChI=1S/C25H19Cl2FN4O5/c1-24(19(35)16(33)13-8-4-2-5-9-13)25(36,18(34)14-10-6-3-7-11-14)17(28)22(37-24)32-12-29-15-20(26)30-23(27)31-21(15)32/h2-12,17,19,22,35-36H,1H3/t17-,19?,22+,24+,25+/m0/s1
• InChIKey: IXIPWLUMORQNBD-AGVVINIDSA-N
• XLogP: 3.62
• TPSA: 127.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.35
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?

The IUPAC name of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 87151082) is 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone.

What is the SMILES notation for 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?

The canonical SMILES for 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is C[C@]1(C(O)C(=O)c2ccccc2)O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](F)[C@@]1(O)C(=O)c1ccccc1.

What is the InChIKey of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?

The InChIKey is IXIPWLUMORQNBD-AGVVINIDSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O5/c1-24(19(35)16(33)13-8-4-2-5-9-13)25(36,18(34)14-10-6-3-7-11-14)17(28)22(37-24)32-12-29-15-20(26)30-23(27)31-21(15)32/h2-12,17,19,22,35-36H,1H3/t17-,19?,22+,24+,25+/m0/s1.

What are the key properties of 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?

2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 545.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 87151082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).