tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane

C22H31ClN4OSi — CID 88851376

IUPACtert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane
SMILESC[C@H]([C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C22H31ClN4OSi/c1-16(27-15-26-19-20(23)24-14-25-21(19)27)18(28-29(5,6)22(2,3)4)13-12-17-10-8-7-9-11-17/h7-11,14-16,18H,12-13H2,1-6H3/t16-,18-/m1/s1
InChIKeyMPAYZPIEXPVSSS-SJLPKXTDSA-N
MW431.06 g/mol
LogP6.06
Rot. Bonds7

About tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane

tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane (PubChem CID 88851376) has the molecular formula C22H31ClN4OSi and a molecular weight of 431.06 g/mol. Its IUPAC name is tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane
PubChem CID88851376
Molecular FormulaC22H31ClN4OSi
Molecular Weight431.06 g/mol
Exact Mass430.20
IUPAC Nametert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane
SMILESC[C@H]([C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C22H31ClN4OSi/c1-16(27-15-26-19-20(23)24-14-25-21(19)27)18(28-29(5,6)22(2,3)4)13-12-17-10-8-7-9-11-17/h7-11,14-16,18H,12-13H2,1-6H3/t16-,18-/m1/s1
InChIKeyMPAYZPIEXPVSSS-SJLPKXTDSA-N
XLogP6.06
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.06
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane (CID 88851376) is tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane is C[C@H]([C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C)n1cnc2c(Cl)ncnc21.
What is the InChIKey of tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane?
The InChIKey is MPAYZPIEXPVSSS-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H31ClN4OSi/c1-16(27-15-26-19-20(23)24-14-25-21(19)27)18(28-29(5,6)22(2,3)4)13-12-17-10-8-7-9-11-17/h7-11,14-16,18H,12-13H2,1-6H3/t16-,18-/m1/s1.
What are the key properties of tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane?
tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane has a molecular weight of 431.06 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 88851376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).