[(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate

C23H21ClN4O8 — CID 166453681

About [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate (PubChem CID 166453681) has the molecular formula C23H21ClN4O8 and a molecular weight of 519.91 g/mol. Its IUPAC name is [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
• PubChem CID: 166453681
• Molecular Formula: C23H21ClN4O8
• Molecular Weight: 519.91 g/mol
• Exact Mass: 519.12
• IUPAC Name: [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
• SMILES: [2H]CC(=O)OC[C@H]1OC(n2cnc3c(C(=O)c4cccc(Cl)c4)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
• InChI: InChI=1S/C23H21ClN4O8/c1-11(29)33-8-16-20(34-12(2)30)21(35-13(3)31)23(36-16)28-10-27-18-17(25-9-26-22(18)28)19(32)14-5-4-6-15(24)7-14/h4-7,9-10,16,20-21,23H,8H2,1-3H3/t16-,20-,21-,23?/m1/s1/i1D,2D,3D
• InChIKey: BADIEZHFKWZBNE-YRMMXHDGSA-N
• XLogP: 2.03
• TPSA: 148.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.91
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?

The IUPAC name of [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate (CID 166453681) is [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate.

What is the SMILES notation for [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?

The canonical SMILES for [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2cnc3c(C(=O)c4cccc(Cl)c4)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].

What is the InChIKey of [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?

The InChIKey is BADIEZHFKWZBNE-YRMMXHDGSA-N. The full InChI is InChI=1S/C23H21ClN4O8/c1-11(29)33-8-16-20(34-12(2)30)21(35-13(3)31)23(36-16)28-10-27-18-17(25-9-26-22(18)28)19(32)14-5-4-6-15(24)7-14/h4-7,9-10,16,20-21,23H,8H2,1-3H3/t16-,20-,21-,23?/m1/s1/i1D,2D,3D.

What are the key properties of [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate?

[(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate has a molecular weight of 519.91 g/mol, XLogP of 2.03, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 166453681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).