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

C27H28ClN5O6 — CID 153379442

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

2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid (PubChem CID 153379442) has the molecular formula C27H28ClN5O6 and a molecular weight of 554.00 g/mol. Its IUPAC name is 2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
• PubChem CID: 153379442
• Molecular Formula: C27H28ClN5O6
• Molecular Weight: 554.00 g/mol
• Exact Mass: 553.17
• IUPAC Name: 2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
• SMILES: C#CC1CC(n2cnc3c(N(C)CC4CC4)nc(Cl)nc32)OC1COC(Cc1ccccc1)(C(=O)O)C(=O)O
• InChI: InChI=1S/C27H28ClN5O6/c1-3-18-11-20(33-15-29-21-22(30-26(28)31-23(21)33)32(2)13-17-9-10-17)39-19(18)14-38-27(24(34)35,25(36)37)12-16-7-5-4-6-8-16/h1,4-8,15,17-20H,9-14H2,2H3,(H,34,35)(H,36,37)
• InChIKey: BAPSTCMZQGNHCJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 139.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.00
LogP ≤ 5	3.03
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-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid?

The IUPAC name of 2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid (CID 153379442) is 2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(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-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid?

The canonical SMILES for 2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid is C#CC1CC(n2cnc3c(N(C)CC4CC4)nc(Cl)nc32)OC1COC(Cc1ccccc1)(C(=O)O)C(=O)O.

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

The InChIKey is BAPSTCMZQGNHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O6/c1-3-18-11-20(33-15-29-21-22(30-26(28)31-23(21)33)32(2)13-17-9-10-17)39-19(18)14-38-27(24(34)35,25(36)37)12-16-7-5-4-6-8-16/h1,4-8,15,17-20H,9-14H2,2H3,(H,34,35)(H,36,37).

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

2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 554.00 g/mol, XLogP of 3.03, 11 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-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 153379442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).