1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione

C53H75N7O11Si2 — CID 102089627

About 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione (PubChem CID 102089627) has the molecular formula C53H75N7O11Si2 and a molecular weight of 1042.39 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione
• PubChem CID: 102089627
• Molecular Formula: C53H75N7O11Si2
• Molecular Weight: 1042.39 g/mol
• Exact Mass: 1041.51
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione
• SMILES: CC(C)[Si](OC[C@H]1O[C@@H](n2c(CC[C@@H](O)[C@H]3O[C@@H](n4c(CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)cc(=O)[nH]c4=O)[C@@H]4OC(C)(C)O[C@@H]43)nc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)(C(C)C)C(C)C
• InChI: InChI=1S/C53H75N7O11Si2/c1-30(2)72(31(3)4,32(5)6)64-28-37-42-44(70-52(10,11)68-42)49(66-37)60-38(57-40-46(54)55-29-56-47(40)60)25-24-36(61)41-43-45(71-53(12,13)69-43)48(67-41)59-33(26-39(62)58-50(59)63)27-65-73(51(7,8)9,34-20-16-14-17-21-34)35-22-18-15-19-23-35/h14-23,26,29-32,36-37,41-45,48-49,61H,24-25,27-28H2,1-13H3,(H2,54,55,56)(H,58,62,63)/t36-,37-,41-,42-,43-,44-,45-,48-,49-/m1/s1
• InChIKey: NJJZEIBFVYTAFF-HCEVRFIVSA-N
• XLogP: 6.36
• TPSA: 218.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.39
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione (CID 102089627) is 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione is CC(C)[Si](OC[C@H]1O[C@@H](n2c(CC[C@@H](O)[C@H]3O[C@@H](n4c(CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)cc(=O)[nH]c4=O)[C@@H]4OC(C)(C)O[C@@H]43)nc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)(C(C)C)C(C)C.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione?

The InChIKey is NJJZEIBFVYTAFF-HCEVRFIVSA-N. The full InChI is InChI=1S/C53H75N7O11Si2/c1-30(2)72(31(3)4,32(5)6)64-28-37-42-44(70-52(10,11)68-42)49(66-37)60-38(57-40-46(54)55-29-56-47(40)60)25-24-36(61)41-43-45(71-53(12,13)69-43)48(67-41)59-33(26-39(62)58-50(59)63)27-65-73(51(7,8)9,34-20-16-14-17-21-34)35-22-18-15-19-23-35/h14-23,26,29-32,36-37,41-45,48-49,61H,24-25,27-28H2,1-13H3,(H2,54,55,56)(H,58,62,63)/t36-,37-,41-,42-,43-,44-,45-,48-,49-/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione?

1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione has a molecular weight of 1042.39 g/mol, XLogP of 6.36, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 102089627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).