[4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate

C16H15N5O4 — CID 10154377

IUPAC[4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2C1COC(COC(=O)c2ccccc2)O1
InChIInChI=1S/C16H15N5O4/c17-14-13-15(19-8-18-14)21(9-20-13)11-6-23-12(25-11)7-24-16(22)10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2,(H2,17,18,19)
InChIKeyUBRZTDGWACBVNY-UHFFFAOYSA-N
MW341.33 g/mol
LogP1.14
Rot. Bonds4

About [4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate

[4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate (PubChem CID 10154377) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is [4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
PubChem CID10154377
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name[4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2C1COC(COC(=O)c2ccccc2)O1
InChIInChI=1S/C16H15N5O4/c17-14-13-15(19-8-18-14)21(9-20-13)11-6-23-12(25-11)7-24-16(22)10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2,(H2,17,18,19)
InChIKeyUBRZTDGWACBVNY-UHFFFAOYSA-N
XLogP1.14
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The IUPAC name of [4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate (CID 10154377) is [4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate.
What is the SMILES notation for [4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The canonical SMILES for [4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate is Nc1ncnc2c1ncn2C1COC(COC(=O)c2ccccc2)O1.
What is the InChIKey of [4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The InChIKey is UBRZTDGWACBVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c17-14-13-15(19-8-18-14)21(9-20-13)11-6-23-12(25-11)7-24-16(22)10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2,(H2,17,18,19).
What are the key properties of [4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
[4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate has a molecular weight of 341.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10154377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).