6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one

C34H46N8O9Si — CID 46837274

About 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one

6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one (PubChem CID 46837274) has the molecular formula C34H46N8O9Si and a molecular weight of 738.87 g/mol. Its IUPAC name is 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one
• PubChem CID: 46837274
• Molecular Formula: C34H46N8O9Si
• Molecular Weight: 738.87 g/mol
• Exact Mass: 738.32
• IUPAC Name: 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one
• SMILES: COc1c(C)c2c(c(OCOCC[Si](C)(C)C)c1CCn1cc(COC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)nn1)C(=O)OC2
• InChI: InChI=1S/C34H46N8O9Si/c1-19-22-14-47-33(43)24(22)27(48-18-45-10-11-52(5,6)7)21(26(19)44-4)8-9-41-12-20(39-40-41)13-46-15-23-28-29(51-34(2,3)50-28)32(49-23)42-17-38-25-30(35)36-16-37-31(25)42/h12,16-17,23,28-29,32H,8-11,13-15,18H2,1-7H3,(H2,35,36,37)/t23-,28-,29-,32-/m1/s1
• InChIKey: RDDZCWGTQDPFOT-CGAVVAMDSA-N
• XLogP: 3.56
• TPSA: 191.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.87
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one?

The IUPAC name of 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one (CID 46837274) is 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one.

What is the SMILES notation for 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one?

The canonical SMILES for 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one is COc1c(C)c2c(c(OCOCC[Si](C)(C)C)c1CCn1cc(COC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)nn1)C(=O)OC2.

What is the InChIKey of 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one?

The InChIKey is RDDZCWGTQDPFOT-CGAVVAMDSA-N. The full InChI is InChI=1S/C34H46N8O9Si/c1-19-22-14-47-33(43)24(22)27(48-18-45-10-11-52(5,6)7)21(26(19)44-4)8-9-41-12-20(39-40-41)13-46-15-23-28-29(51-34(2,3)50-28)32(49-23)42-17-38-25-30(35)36-16-37-31(25)42/h12,16-17,23,28-29,32H,8-11,13-15,18H2,1-7H3,(H2,35,36,37)/t23-,28-,29-,32-/m1/s1.

What are the key properties of 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one?

6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one has a molecular weight of 738.87 g/mol, XLogP of 3.56, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]triazol-1-yl]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxymethoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 46837274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).