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

C16H14ClN5O4 — CID 10177500

IUPAC[4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
SMILESNc1nc(Cl)c2ncn(C3COC(COC(=O)c4ccccc4)O3)c2n1
InChIInChI=1S/C16H14ClN5O4/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H2,18,20,21)
InChIKeyWLWWFFMPDQZMMO-UHFFFAOYSA-N
MW375.77 g/mol
LogP1.79
Rot. Bonds4

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

[4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate (PubChem CID 10177500) has the molecular formula C16H14ClN5O4 and a molecular weight of 375.77 g/mol. Its IUPAC name is [4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
PubChem CID10177500
Molecular FormulaC16H14ClN5O4
Molecular Weight375.77 g/mol
Exact Mass375.07
IUPAC Name[4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
SMILESNc1nc(Cl)c2ncn(C3COC(COC(=O)c4ccccc4)O3)c2n1
InChIInChI=1S/C16H14ClN5O4/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H2,18,20,21)
InChIKeyWLWWFFMPDQZMMO-UHFFFAOYSA-N
XLogP1.79
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The IUPAC name of [4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate (CID 10177500) is [4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate.
What is the SMILES notation for [4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The canonical SMILES for [4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate is Nc1nc(Cl)c2ncn(C3COC(COC(=O)c4ccccc4)O3)c2n1.
What is the InChIKey of [4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The InChIKey is WLWWFFMPDQZMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O4/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H2,18,20,21).
What are the key properties of [4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
[4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate has a molecular weight of 375.77 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10177500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).