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bis(2,2,2-trifluoroethyl) [(2-{2-amino-6-[(4-butoxyphenyl)sulfanyl]-9H-purin-9-yl}ethoxy)methyl]phosphonate

ChemSpider ID: 431472
Molecular Formula: C₂₂H₂₆F₆N₅O₅PS
Average mass: 617.501526 Da
Monoisotopic mass: 617.129639 Da
Systematic name

Bis(2,2,2-trifluoroethyl) [(2-{2-amino-6-[(4-butoxyphenyl)sulfanyl]-9H-purin-9-yl}ethoxy)methyl]phosphonate
SMILES and InChIs

SMILES:

FC(F)(F)COP(=O)(OCC(F)(F)F)COCCn2c3nc(nc(Sc1ccc(OCCCC)cc1)c3nc2)N Copied

Std. InChI:

InChI=1S/C22H26F6N5O5PS/c1-2-3-9-36-15-4-6-16(7-5-15)40-19-17-18(31-20(29)32-19)33(13-30-17)8-10-35-14-39(34,37-11-21(23,24)25)38-12-22(26,27)28/h4-7,13H,2-3,8-12,14H2,1H3,(H2,29,31,32) Copied

Std. InChIKey:

MXRJTTVXHFPXDB-UHFFFAOYSA-N Copied
Cite this record
CSID:431472, http://www.chemspider.com/Chemical-Structure.431472.html (accessed 20:42, May 18, 2013) Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.867	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	3.87	ACD/LogD (pH 7.4):	3.87
ACD/BCF (pH 5.5):	510.71	ACD/BCF (pH 7.4):	511.40
ACD/KOC (pH 5.5):	3019.60	ACD/KOC (pH 7.4):	3023.63
#H bond acceptors:	10	#H bond donors:	2
#Freely Rotating Bonds:	15	Polar Surface Area:	158.72 Å²
Index of Refraction:	1.564	Molar Refractivity:	132.507 cm³
Molar Volume:	407.655 cm³	Polarizability:	52.53 10^-24cm³
Surface Tension:	47.0019989013672 dyne/cm	Density:	1.515 g/cm³
Flash Point:	372.682 °C	Enthalpy of Vaporization:	101.479 kJ/mol
Boiling Point:	692.617 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Kinases	SRC, tyrosine kinase SRC	2src	0.80
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.52
Kinases	EGFr, epidermal growth factor receptor	1m17	0.05
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	Thrombin	1ba8	0.00

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bis(2,2,2-trifluoroethyl) [(2-{2-amino-6-[(4-butoxyphenyl)sulfanyl]-9H-purin-9-yl}ethoxy)methyl]phosphonate

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bis(2,2,2-trifluoroethyl) [(2-{2-amino-6-[(4-butoxyphenyl)sulfanyl]-9H-purin-9-yl}ethoxy)methyl]phosphonate

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Std. InChI:

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