6-Benzyloxypurine - CAS 57500-07-9

Catalog:	BB029725
Product Name:	6-Benzyloxypurine
CAS:	57500-07-9
Synonyms:	6-phenylmethoxy-7H-purine

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Computed Properties

IUPAC Name:	6-phenylmethoxy-7H-purine
Description:	6-Benzyloxypurine (CAS# 57500-07-9) is a useful research chemical.
Molecular Weight:	226.23
Molecular Formula:	C12H10N4O
Canonical SMILES:	C1=CC=C(C=C1)COC2=NC=NC3=C2NC=N3
InChI:	InChI=1S/C12H10N4O/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8H,6H2,(H,13,14,15,16)
InChI Key:	ZZZXGPGVDJDFCJ-UHFFFAOYSA-N
Boiling Point:	365.5 °C at 760 mmHg
Melting Point:	173-175 °C
Purity:	> 98.0 % (LC) (T)
Density:	1.36 g/cm³
Appearance:	Solid
MDL:	MFCD00213666
LogP:	1.93190

Publication Number	Title	Priority Date
WO-2020245377-A1	Hybridizing all-lna oligonucleotides	20190607
TW-201945036-A	Cyclopentane-based regulator of interferon gene stimulant (STING)	20180315
US-10538542-B2	Cyclopentane-based modulators of STING (stimulator of interferon genes)	20180315
US-2019284216-A1	Cyclopentane-Based Modulators of STING (Stimulator of Interferon Genes)	20180315
US-2020102334-A1	Cyclopentane-Based Modulators of STING (Stimulator of Interferon Genes)	20180315

PMID	Publication Date	Title	Journal
22519297	20120614	Design, synthesis, and antiviral evaluation of purine-β-lactam and purine-aminopropanol hybrids	Journal of medicinal chemistry
22356237	20120101	Synthesis of 2'-substituted inosine analogs via unusual masking of the 6-hydroxyl group	Nucleosides, nucleotides & nucleic acids
20334651	20100324	Inhibition of human immunodeficiency virus type-1 by cdk inhibitors	AIDS research and therapy
18544167	20080610	Two specific drugs, BMS-345541 and purvalanol A induce apoptosis of HTLV-1 infected cells through inhibition of the NF-kappaB and cell cycle pathways	AIDS research and therapy

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[93703-24-3]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	245
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	226.08546096
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	226.08546096
Rotatable Bond Count:	3
Topological Polar Surface Area:	63.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1