[4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid

C12H21BN4O4Si — CID 156758564

IUPAC[4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid
SMILESC[Si](C)(C)CCOCn1cc(OB(O)O)c2ncnc(N)c21
InChIInChI=1S/C12H21BN4O4Si/c1-22(2,3)5-4-20-8-17-6-9(21-13(18)19)10-11(17)12(14)16-7-15-10/h6-7,18-19H,4-5,8H2,1-3H3,(H2,14,15,16)
InChIKeySUSBYOORUKNIPN-UHFFFAOYSA-N
MW324.22 g/mol
LogP0.67
Rot. Bonds7

About [4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid

[4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid (PubChem CID 156758564) has the molecular formula C12H21BN4O4Si and a molecular weight of 324.22 g/mol. Its IUPAC name is [4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid.

Molecular Properties

Compound Name[4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid
PubChem CID156758564
Molecular FormulaC12H21BN4O4Si
Molecular Weight324.22 g/mol
Exact Mass324.14
IUPAC Name[4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid
SMILESC[Si](C)(C)CCOCn1cc(OB(O)O)c2ncnc(N)c21
InChIInChI=1S/C12H21BN4O4Si/c1-22(2,3)5-4-20-8-17-6-9(21-13(18)19)10-11(17)12(14)16-7-15-10/h6-7,18-19H,4-5,8H2,1-3H3,(H2,14,15,16)
InChIKeySUSBYOORUKNIPN-UHFFFAOYSA-N
XLogP0.67
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]boronic acid
CID 162489265
3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 162518295
7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 70983690
1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine
CID 156708080
tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 170747040
1-(2-trimethylsilylethoxymethyl)imidazol-4-amine
CID 58367438
[4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]oxyboronic acid
CID 175420636
1-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]ethenol
CID 88906942
5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
CID 58522443
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
trimethyl-[2-[[7-(2-trimethylsilylethoxymethoxy)benzimidazol-1-yl]methoxy]ethyl]silane
CID 67293077
1-(2-trimethylsilylethoxymethyl)imidazole-2,4-dicarboxylic acid
CID 159721123

Frequently Asked Questions

What is the IUPAC name of [4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid?
The IUPAC name of [4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid (CID 156758564) is [4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid.
What is the SMILES notation for [4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid?
The canonical SMILES for [4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid is C[Si](C)(C)CCOCn1cc(OB(O)O)c2ncnc(N)c21.
What is the InChIKey of [4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid?
The InChIKey is SUSBYOORUKNIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN4O4Si/c1-22(2,3)5-4-20-8-17-6-9(21-13(18)19)10-11(17)12(14)16-7-15-10/h6-7,18-19H,4-5,8H2,1-3H3,(H2,14,15,16).
What are the key properties of [4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid?
[4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid has a molecular weight of 324.22 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]oxyboronic acid is sourced from PubChem (CID 156758564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).