2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid

C25H26ClN5O6 — CID 153379456

About 2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid

2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid (PubChem CID 153379456) has the molecular formula C25H26ClN5O6 and a molecular weight of 527.97 g/mol. Its IUPAC name is 2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
• PubChem CID: 153379456
• Molecular Formula: C25H26ClN5O6
• Molecular Weight: 527.97 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
• SMILES: C#CC1CC(n2cnc3c(N(C)CC)nc(Cl)nc32)OC1COC(Cc1ccccc1)(C(=O)O)C(=O)O
• InChI: InChI=1S/C25H26ClN5O6/c1-4-16-11-18(31-14-27-19-20(30(3)5-2)28-24(26)29-21(19)31)37-17(16)13-36-25(22(32)33,23(34)35)12-15-9-7-6-8-10-15/h1,6-10,14,16-18H,5,11-13H2,2-3H3,(H,32,33)(H,34,35)
• InChIKey: QIBRKJSHBPJMPE-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 139.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.97
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid?

The IUPAC name of 2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid (CID 153379456) is 2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid.

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

The canonical SMILES for 2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid is C#CC1CC(n2cnc3c(N(C)CC)nc(Cl)nc32)OC1COC(Cc1ccccc1)(C(=O)O)C(=O)O.

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

The InChIKey is QIBRKJSHBPJMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O6/c1-4-16-11-18(31-14-27-19-20(30(3)5-2)28-24(26)29-21(19)31)37-17(16)13-36-25(22(32)33,23(34)35)12-15-9-7-6-8-10-15/h1,6-10,14,16-18H,5,11-13H2,2-3H3,(H,32,33)(H,34,35).

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

2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 527.97 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 153379456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).