2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid

C26H26ClN5O7 — CID 153379187

About 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid

2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid (PubChem CID 153379187) has the molecular formula C26H26ClN5O7 and a molecular weight of 555.98 g/mol. Its IUPAC name is 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
• PubChem CID: 153379187
• Molecular Formula: C26H26ClN5O7
• Molecular Weight: 555.98 g/mol
• Exact Mass: 555.15
• IUPAC Name: 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
• SMILES: C#CC1CC(n2cnc3c(N4CCC(O)C4)nc(Cl)nc32)OC1COC(Cc1ccccc1)(C(=O)O)C(=O)O
• InChI: InChI=1S/C26H26ClN5O7/c1-2-16-10-19(32-14-28-20-21(29-25(27)30-22(20)32)31-9-8-17(33)12-31)39-18(16)13-38-26(23(34)35,24(36)37)11-15-6-4-3-5-7-15/h1,3-7,14,16-19,33H,8-13H2,(H,34,35)(H,36,37)
• InChIKey: BDSQWDOWMTYYQV-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 160.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.98
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid?

The IUPAC name of 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid (CID 153379187) is 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid.

What is the SMILES notation for 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid?

The canonical SMILES for 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid is C#CC1CC(n2cnc3c(N4CCC(O)C4)nc(Cl)nc32)OC1COC(Cc1ccccc1)(C(=O)O)C(=O)O.

What is the InChIKey of 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid?

The InChIKey is BDSQWDOWMTYYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O7/c1-2-16-10-19(32-14-28-20-21(29-25(27)30-22(20)32)31-9-8-17(33)12-31)39-18(16)13-38-26(23(34)35,24(36)37)11-15-6-4-3-5-7-15/h1,3-7,14,16-19,33H,8-13H2,(H,34,35)(H,36,37).

What are the key properties of 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid?

2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 555.98 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 153379187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).