[3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate

C38H62N4O8Si3 — CID 71817572

About [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate

[3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate (PubChem CID 71817572) has the molecular formula C38H62N4O8Si3 and a molecular weight of 787.19 g/mol. Its IUPAC name is [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate
• PubChem CID: 71817572
• Molecular Formula: C38H62N4O8Si3
• Molecular Weight: 787.19 g/mol
• Exact Mass: 786.39
• IUPAC Name: [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(OC(C)=O)c1-c1ncnc2c1ncn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H62N4O8Si3/c1-24(43)46-26-19-18-20-27(47-25(2)44)29(26)30-31-34(40-22-39-30)42(23-41-31)35-33(50-53(16,17)38(9,10)11)32(49-52(14,15)37(6,7)8)28(48-35)21-45-51(12,13)36(3,4)5/h18-20,22-23,28,32-33,35H,21H2,1-17H3/t28-,32-,33-,35-/m1/s1
• InChIKey: RTSDNPDCDZBMSR-CEEZKUQMSA-N
• XLogP: 9.04
• TPSA: 133.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.19
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate?

The IUPAC name of [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate (CID 71817572) is [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate.

What is the SMILES notation for [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate?

The canonical SMILES for [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate is CC(=O)Oc1cccc(OC(C)=O)c1-c1ncnc2c1ncn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate?

The InChIKey is RTSDNPDCDZBMSR-CEEZKUQMSA-N. The full InChI is InChI=1S/C38H62N4O8Si3/c1-24(43)46-26-19-18-20-27(47-25(2)44)29(26)30-31-34(40-22-39-30)42(23-41-31)35-33(50-53(16,17)38(9,10)11)32(49-52(14,15)37(6,7)8)28(48-35)21-45-51(12,13)36(3,4)5/h18-20,22-23,28,32-33,35H,21H2,1-17H3/t28-,32-,33-,35-/m1/s1.

What are the key properties of [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate?

[3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate has a molecular weight of 787.19 g/mol, XLogP of 9.04, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-2-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate is sourced from PubChem (CID 71817572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).