9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine

C20H38N5O6PSi — CID 19993546

IUPAC9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine
SMILESCCOP(=O)(COCCC(CO[Si](C)(C)C(C)(C)C)On1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C20H38N5O6PSi/c1-8-28-32(26,29-9-2)15-27-11-10-16(12-30-33(6,7)20(3,4)5)31-25-14-24-17-18(21)22-13-23-19(17)25/h13-14,16H,8-12,15H2,1-7H3,(H2,21,22,23)
InChIKeyCTGPZPSKWRPFLH-UHFFFAOYSA-N
MW503.61 g/mol
LogP3.86
Rot. Bonds14

About 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine

9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine (PubChem CID 19993546) has the molecular formula C20H38N5O6PSi and a molecular weight of 503.61 g/mol. Its IUPAC name is 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine.

Molecular Properties

Compound Name9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine
PubChem CID19993546
Molecular FormulaC20H38N5O6PSi
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC Name9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine
SMILESCCOP(=O)(COCCC(CO[Si](C)(C)C(C)(C)C)On1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C20H38N5O6PSi/c1-8-28-32(26,29-9-2)15-27-11-10-16(12-30-33(6,7)20(3,4)5)31-25-14-24-17-18(21)22-13-23-19(17)25/h13-14,16H,8-12,15H2,1-7H3,(H2,21,22,23)
InChIKeyCTGPZPSKWRPFLH-UHFFFAOYSA-N
XLogP3.86
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]purin-6-amine
CID 12994167
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol
CID 19808652
N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide
CID 57098052
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
9-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]purin-6-amine
CID 58657723
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182
[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid
CID 54445311
2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 10363787
9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
CID 90429197
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-(6-aminopurin-9-yl)ethoxymethyl-methylphosphinic acid
CID 157352579
3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol
CID 57189228

Frequently Asked Questions

What is the IUPAC name of 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine?
The IUPAC name of 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine (CID 19993546) is 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine.
What is the SMILES notation for 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine?
The canonical SMILES for 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine is CCOP(=O)(COCCC(CO[Si](C)(C)C(C)(C)C)On1cnc2c(N)ncnc21)OCC.
What is the InChIKey of 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine?
The InChIKey is CTGPZPSKWRPFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N5O6PSi/c1-8-28-32(26,29-9-2)15-27-11-10-16(12-30-33(6,7)20(3,4)5)31-25-14-24-17-18(21)22-13-23-19(17)25/h13-14,16H,8-12,15H2,1-7H3,(H2,21,22,23).
What are the key properties of 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine?
9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine has a molecular weight of 503.61 g/mol, XLogP of 3.86, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine is sourced from PubChem (CID 19993546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).