[6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate

C14H20ClN3O4Si — CID 174573803

IUPAC[6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate
SMILESCC(=O)Oc1c(Cl)n(COCC[Si](C)(C)C)c2c(=O)[nH]cnc12
InChIInChI=1S/C14H20ClN3O4Si/c1-9(19)22-12-10-11(14(20)17-7-16-10)18(13(12)15)8-21-5-6-23(2,3)4/h7H,5-6,8H2,1-4H3,(H,16,17,20)
InChIKeyCCFQIYCJGNYUNP-UHFFFAOYSA-N
MW357.87 g/mol
LogP2.62
Rot. Bonds6

About [6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate

[6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate (PubChem CID 174573803) has the molecular formula C14H20ClN3O4Si and a molecular weight of 357.87 g/mol. Its IUPAC name is [6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate.

Molecular Properties

Compound Name[6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate
PubChem CID174573803
Molecular FormulaC14H20ClN3O4Si
Molecular Weight357.87 g/mol
Exact Mass357.09
IUPAC Name[6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate
SMILESCC(=O)Oc1c(Cl)n(COCC[Si](C)(C)C)c2c(=O)[nH]cnc12
InChIInChI=1S/C14H20ClN3O4Si/c1-9(19)22-12-10-11(14(20)17-7-16-10)18(13(12)15)8-21-5-6-23(2,3)4/h7H,5-6,8H2,1-4H3,(H,16,17,20)
InChIKeyCCFQIYCJGNYUNP-UHFFFAOYSA-N
XLogP2.62
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate?
The IUPAC name of [6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate (CID 174573803) is [6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate.
What is the SMILES notation for [6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate?
The canonical SMILES for [6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate is CC(=O)Oc1c(Cl)n(COCC[Si](C)(C)C)c2c(=O)[nH]cnc12.
What is the InChIKey of [6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate?
The InChIKey is CCFQIYCJGNYUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4Si/c1-9(19)22-12-10-11(14(20)17-7-16-10)18(13(12)15)8-21-5-6-23(2,3)4/h7H,5-6,8H2,1-4H3,(H,16,17,20).
What are the key properties of [6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate?
[6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate has a molecular weight of 357.87 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate is sourced from PubChem (CID 174573803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).