S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

C17H23BN4O5S — CID 170805396

IUPACS-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BN4O5S/c1-9(23)28-8-10(18-26-16(2,3)17(4,5)27-18)7-11-19-12-13(20-11)22(6)15(25)21-14(12)24/h7H,8H2,1-6H3,(H,19,20)(H,21,24,25)
InChIKeyBZCFLBNLNFKXJH-UHFFFAOYSA-N
MW406.27 g/mol
LogP1.24
Rot. Bonds4

About S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170805396) has the molecular formula C17H23BN4O5S and a molecular weight of 406.27 g/mol. Its IUPAC name is S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170805396
Molecular FormulaC17H23BN4O5S
Molecular Weight406.27 g/mol
Exact Mass406.15
IUPAC NameS-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BN4O5S/c1-9(23)28-8-10(18-26-16(2,3)17(4,5)27-18)7-11-19-12-13(20-11)22(6)15(25)21-14(12)24/h7H,8H2,1-6H3,(H,19,20)(H,21,24,25)
InChIKeyBZCFLBNLNFKXJH-UHFFFAOYSA-N
XLogP1.24
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate
CID 170480902
8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 169478060
S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805131
S-[3-(1,3-dioxo-2-benzofuran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805331
S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate
CID 170804659
S-[3-(2,5-difluoro-4-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805038
S-[3-(2-bromo-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805606
S-[3-(1,3-dioxo-2-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805330
S-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805326
S-[3-(2-amino-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804161
S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804867
S-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805354

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170805396) is S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is BZCFLBNLNFKXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN4O5S/c1-9(23)28-8-10(18-26-16(2,3)17(4,5)27-18)7-11-19-12-13(20-11)22(6)15(25)21-14(12)24/h7H,8H2,1-6H3,(H,19,20)(H,21,24,25).
What are the key properties of S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 406.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170805396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).