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

C25H26N4O10 — CID 166453699

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

[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(3,5-dimethoxybenzoyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate (PubChem CID 166453699) has the molecular formula C25H26N4O10 and a molecular weight of 545.52 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(3,5-dimethoxybenzoyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(3,5-dimethoxybenzoyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate
• PubChem CID: 166453699
• Molecular Formula: C25H26N4O10
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.18
• IUPAC Name: [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(3,5-dimethoxybenzoyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate
• SMILES: [2H]CC(=O)OC[C@H]1OC(n2cnc3c(C(=O)c4cc(OC)cc(OC)c4)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
• InChI: InChI=1S/C25H26N4O10/c1-12(30)36-9-18-22(37-13(2)31)23(38-14(3)32)25(39-18)29-11-28-20-19(26-10-27-24(20)29)21(33)15-6-16(34-4)8-17(7-15)35-5/h6-8,10-11,18,22-23,25H,9H2,1-5H3/t18-,22-,23-,25?/m1/s1/i1D,2D,3D
• InChIKey: VBMAGXKKMJAKHH-XMPTYCACSA-N
• XLogP: 1.40
• TPSA: 167.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(3,5-dimethoxybenzoyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate (CID 166453699) is [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(3,5-dimethoxybenzoyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate.

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

The canonical SMILES for [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(3,5-dimethoxybenzoyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2cnc3c(C(=O)c4cc(OC)cc(OC)c4)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].

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

The InChIKey is VBMAGXKKMJAKHH-XMPTYCACSA-N. The full InChI is InChI=1S/C25H26N4O10/c1-12(30)36-9-18-22(37-13(2)31)23(38-14(3)32)25(39-18)29-11-28-20-19(26-10-27-24(20)29)21(33)15-6-16(34-4)8-17(7-15)35-5/h6-8,10-11,18,22-23,25H,9H2,1-5H3/t18-,22-,23-,25?/m1/s1/i1D,2D,3D.

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

[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(3,5-dimethoxybenzoyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate has a molecular weight of 545.52 g/mol, XLogP of 1.40, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(3,5-dimethoxybenzoyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 166453699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).