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

C28H26N4O8 — CID 166453679

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

[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate (PubChem CID 166453679) has the molecular formula C28H26N4O8 and a molecular weight of 549.55 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate
• PubChem CID: 166453679
• Molecular Formula: C28H26N4O8
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.19
• IUPAC Name: [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate
• SMILES: [2H]CC(=O)OC[C@H]1OC(n2cnc3c(CC(=O)c4ccc5ccccc5c4)ncnc32)[C@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
• InChI: InChI=1S/C28H26N4O8/c1-15(33)37-12-23-25(38-16(2)34)26(39-17(3)35)28(40-23)32-14-31-24-21(29-13-30-27(24)32)11-22(36)20-9-8-18-6-4-5-7-19(18)10-20/h4-10,13-14,23,25-26,28H,11-12H2,1-3H3/t23-,25-,26-,28?/m1/s1/i1D,2D,3D
• InChIKey: HQXFFEXMTAWUAH-YGWUZDNCSA-N
• XLogP: 2.73
• TPSA: 148.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	2.73
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)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate?

The IUPAC name of [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate (CID 166453679) is [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)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-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate?

The canonical SMILES for [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2cnc3c(CC(=O)c4ccc5ccccc5c4)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-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate?

The InChIKey is HQXFFEXMTAWUAH-YGWUZDNCSA-N. The full InChI is InChI=1S/C28H26N4O8/c1-15(33)37-12-23-25(38-16(2)34)26(39-17(3)35)28(40-23)32-14-31-24-21(29-13-30-27(24)32)11-22(36)20-9-8-18-6-4-5-7-19(18)10-20/h4-10,13-14,23,25-26,28H,11-12H2,1-3H3/t23-,25-,26-,28?/m1/s1/i1D,2D,3D.

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

[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate has a molecular weight of 549.55 g/mol, XLogP of 2.73, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 166453679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).