ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate

C21H16N8O4 — CID 155094686

IUPACethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(N=[N+]=[N-])cc4)nc32)c1
InChIInChI=1S/C21H16N8O4/c1-2-33-20(31)12-4-3-5-14(10-12)29-19-16(25-21(29)32)15(17(22)30)24-18(26-19)11-6-8-13(9-7-11)27-28-23/h3-10H,2H2,1H3,(H2,22,30)(H,25,32)
InChIKeyQKMQJNRILDFALE-UHFFFAOYSA-N
MW444.41 g/mol
LogP2.99
Rot. Bonds6

About ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate

ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate (PubChem CID 155094686) has the molecular formula C21H16N8O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate
PubChem CID155094686
Molecular FormulaC21H16N8O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Nameethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(N=[N+]=[N-])cc4)nc32)c1
InChIInChI=1S/C21H16N8O4/c1-2-33-20(31)12-4-3-5-14(10-12)29-19-16(25-21(29)32)15(17(22)30)24-18(26-19)11-6-8-13(9-7-11)27-28-23/h3-10H,2H2,1H3,(H2,22,30)(H,25,32)
InChIKeyQKMQJNRILDFALE-UHFFFAOYSA-N
XLogP2.99
TPSA181.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate?
The IUPAC name of ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate (CID 155094686) is ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate?
The canonical SMILES for ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate is CCOC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(N=[N+]=[N-])cc4)nc32)c1.
What is the InChIKey of ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate?
The InChIKey is QKMQJNRILDFALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O4/c1-2-33-20(31)12-4-3-5-14(10-12)29-19-16(25-21(29)32)15(17(22)30)24-18(26-19)11-6-8-13(9-7-11)27-28-23/h3-10H,2H2,1H3,(H2,22,30)(H,25,32).
What are the key properties of ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate?
ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate has a molecular weight of 444.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate is sourced from PubChem (CID 155094686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).