2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid

C25H26ClN5O6 — CID 153300981

About 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid

2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid (PubChem CID 153300981) has the molecular formula C25H26ClN5O6 and a molecular weight of 527.97 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
• PubChem CID: 153300981
• Molecular Formula: C25H26ClN5O6
• Molecular Weight: 527.97 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H](n2cnc3c(N4CCCC4)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C25H26ClN5O6/c1-2-25(35)17(13-36-16(23(33)34)12-15-8-4-3-5-9-15)37-22(19(25)32)31-14-27-18-20(30-10-6-7-11-30)28-24(26)29-21(18)31/h1,3-5,8-9,14,16-17,19,22,32,35H,6-7,10-13H2,(H,33,34)/t16?,17-,19+,22-,25-/m1/s1
• InChIKey: PCELPOFLLVLRLX-CUNHJIGNSA-N
• XLogP: 1.41
• TPSA: 143.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.97
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid (CID 153300981) is 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H](n2cnc3c(N4CCCC4)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The InChIKey is PCELPOFLLVLRLX-CUNHJIGNSA-N. The full InChI is InChI=1S/C25H26ClN5O6/c1-2-25(35)17(13-36-16(23(33)34)12-15-8-4-3-5-9-15)37-22(19(25)32)31-14-27-18-20(30-10-6-7-11-30)28-24(26)29-21(18)31/h1,3-5,8-9,14,16-17,19,22,32,35H,6-7,10-13H2,(H,33,34)/t16?,17-,19+,22-,25-/m1/s1.

What are the key properties of 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid has a molecular weight of 527.97 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 153300981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).