[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate

C38H61N5O7Si2 — CID 169173808

IUPAC[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)C(=O)Nc1nc(OCc2ccc(OC(=O)C(C)(C)C)cc2)c2ncn([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)c2n1
InChIInChI=1S/C38H61N5O7Si2/c1-24(2)32(44)41-35-40-31-30(33(42-35)46-21-25-16-18-26(19-17-25)48-34(45)36(3,4)5)39-23-43(31)29-20-27(50-52(14,15)38(9,10)11)28(49-29)22-47-51(12,13)37(6,7)8/h16-19,23-24,27-29H,20-22H2,1-15H3,(H,40,41,42,44)/t27-,28+,29+/m0/s1
InChIKeyAYSTYIMSAQOUQL-ZGIBFIJWSA-N
MW756.11 g/mol
LogP8.65
Rot. Bonds12

About [4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate

[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 169173808) has the molecular formula C38H61N5O7Si2 and a molecular weight of 756.11 g/mol. Its IUPAC name is [4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
PubChem CID169173808
Molecular FormulaC38H61N5O7Si2
Molecular Weight756.11 g/mol
Exact Mass755.41
IUPAC Name[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)C(=O)Nc1nc(OCc2ccc(OC(=O)C(C)(C)C)cc2)c2ncn([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)c2n1
InChIInChI=1S/C38H61N5O7Si2/c1-24(2)32(44)41-35-40-31-30(33(42-35)46-21-25-16-18-26(19-17-25)48-34(45)36(3,4)5)39-23-43(31)29-20-27(50-52(14,15)38(9,10)11)28(49-29)22-47-51(12,13)37(6,7)8/h16-19,23-24,27-29H,20-22H2,1-15H3,(H,40,41,42,44)/t27-,28+,29+/m0/s1
InChIKeyAYSTYIMSAQOUQL-ZGIBFIJWSA-N
XLogP8.65
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.11
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate (CID 169173808) is [4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate is CC(C)C(=O)Nc1nc(OCc2ccc(OC(=O)C(C)(C)C)cc2)c2ncn([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)c2n1.
What is the InChIKey of [4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is AYSTYIMSAQOUQL-ZGIBFIJWSA-N. The full InChI is InChI=1S/C38H61N5O7Si2/c1-24(2)32(44)41-35-40-31-30(33(42-35)46-21-25-16-18-26(19-17-25)48-34(45)36(3,4)5)39-23-43(31)29-20-27(50-52(14,15)38(9,10)11)28(49-29)22-47-51(12,13)37(6,7)8/h16-19,23-24,27-29H,20-22H2,1-15H3,(H,40,41,42,44)/t27-,28+,29+/m0/s1.
What are the key properties of [4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate?
[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 756.11 g/mol, XLogP of 8.65, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 169173808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).