2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate

C15H12N10O3 — CID 12926783

IUPAC2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate
SMILES[N-]=[N+]=Nc1nc(N=[N+]=[N-])c2ncn(COCCOC(=O)c3ccccc3)c2n1
InChIInChI=1S/C15H12N10O3/c16-23-21-12-11-13(20-15(19-12)22-24-17)25(8-18-11)9-27-6-7-28-14(26)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyZLSUXFCQKHOZIN-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.54
Rot. Bonds8

About 2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate

2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate (PubChem CID 12926783) has the molecular formula C15H12N10O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate
PubChem CID12926783
Molecular FormulaC15H12N10O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate
SMILES[N-]=[N+]=Nc1nc(N=[N+]=[N-])c2ncn(COCCOC(=O)c3ccccc3)c2n1
InChIInChI=1S/C15H12N10O3/c16-23-21-12-11-13(20-15(19-12)22-24-17)25(8-18-11)9-27-6-7-28-14(26)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyZLSUXFCQKHOZIN-UHFFFAOYSA-N
XLogP3.54
TPSA176.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

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2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate
CID 10948287
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
CID 89228347
(4,5-dimethylimidazol-1-yl)methyl benzoate
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2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate
CID 102255903
[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate
CID 90213158
2-(2-hydroxyethoxy)ethyl 4-azidobenzoate
CID 171737111
[[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate
CID 150182622
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate?
The IUPAC name of 2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate (CID 12926783) is 2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate.
What is the SMILES notation for 2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate?
The canonical SMILES for 2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate is [N-]=[N+]=Nc1nc(N=[N+]=[N-])c2ncn(COCCOC(=O)c3ccccc3)c2n1.
What is the InChIKey of 2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate?
The InChIKey is ZLSUXFCQKHOZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N10O3/c16-23-21-12-11-13(20-15(19-12)22-24-17)25(8-18-11)9-27-6-7-28-14(26)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2.
What are the key properties of 2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate?
2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate has a molecular weight of 380.33 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate is sourced from PubChem (CID 12926783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).