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

C26H26ClN5O6 — CID 153379498

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

2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid (PubChem CID 153379498) has the molecular formula C26H26ClN5O6 and a molecular weight of 539.98 g/mol. Its IUPAC name is 2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
• PubChem CID: 153379498
• Molecular Formula: C26H26ClN5O6
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
• SMILES: C#CC1CC(n2cnc3c(NCC4CC4)nc(Cl)nc32)OC1COC(Cc1ccccc1)(C(=O)O)C(=O)O
• InChI: InChI=1S/C26H26ClN5O6/c1-2-17-10-19(32-14-29-20-21(28-12-16-8-9-16)30-25(27)31-22(20)32)38-18(17)13-37-26(23(33)34,24(35)36)11-15-6-4-3-5-7-15/h1,3-7,14,16-19H,8-13H2,(H,33,34)(H,35,36)(H,28,30,31)
• InChIKey: KZNCLUDZECZSNC-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 148.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
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-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid?

The IUPAC name of 2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid (CID 153379498) is 2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid.

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

The canonical SMILES for 2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid is C#CC1CC(n2cnc3c(NCC4CC4)nc(Cl)nc32)OC1COC(Cc1ccccc1)(C(=O)O)C(=O)O.

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

The InChIKey is KZNCLUDZECZSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O6/c1-2-17-10-19(32-14-29-20-21(28-12-16-8-9-16)30-25(27)31-22(20)32)38-18(17)13-37-26(23(33)34,24(35)36)11-15-6-4-3-5-7-15/h1,3-7,14,16-19H,8-13H2,(H,33,34)(H,35,36)(H,28,30,31).

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

2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 539.98 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 153379498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).