InChI=1/C20H24N4O8S/c1-22-17(21)16(18(26)23(2)20(22)28)13(25)11-32-19(27)12-6-7-14(31-3)15(10-12)33(29,30)24-8-4-5-9-24/h6-7,10H,4-5,8-9,11,21H2,1-3H3

Advertisements

1 hit(s) found in 0.25 seconds
Search term: BTGKBOWOPVTWFJ-UHFFFAOYAX
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	2812972
Empirical Formula:	C₂₀H₂₄N₄O₈S
Molecular Weight:	480.4916
Nominal Mass:	480 Da
Average Mass:	480.4916 Da
Monoisotopic Mass:	480.131484 Da

Systematic Name:

[2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonyl-benzoate

SMILES:

O=S(=O)(c2cc(C(=O)OCC(=O)C\1=C(/N)N(C(=O)N(C/1=O)C)C)ccc2OC)N3CCCC3

InChI:

InChI=1/C20H24N4O8S/c1-22-17(21)16(18(26)23(2)20(22)28)13(25)11-32-19(27)12-6-7-14(31-3)15(10-12)33(29,30)24-8-4-5-9-24/h6-7,10H,4-5,8-9,11,21H2,1-3H3

InChIKey:

BTGKBOWOPVTWFJ-UHFFFAOYAX

Std. InChI:

Std. InChIKey:

Associated Data Sources and Commercial Suppliers

Filter

Patents

PubMed Articles

ACD/Labs Predicted Properties

ACD/LogP:	1.32	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	1.32	ACD/LogD (pH 7.4):	1.32
ACD/BCF (pH 5.5):	5.91	ACD/BCF (pH 7.4):	5.91
ACD/KOC (pH 5.5):	124.04	ACD/KOC (pH 7.4):	124.17
#H bond acceptors:	12	#H bond donors:	2
#Freely Rotating Bonds:	9	Polar Surface Area:	142.22 Å²
Index of Refraction:	1.605	Molar Refractivity:	114.97 cm³
Molar Volume:	333.5 cm³	Polarizability:	45.57 10^-24cm³
Surface Tension:	60.9 dyne/cm	Density:	1.44 g/cm³
Flash Point:	372.1 °C	Enthalpy of Vaporization:	101.35 kJ/mol
Boiling Point:	691.6 °C at 760 mmHg	Vapour Pressure:	5.59E-19 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-016  (Modified Grain method)
    Subcooled liquid VP: 2.28E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  122.6
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  698.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Imides
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.973E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -19.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9855
   Biowin2 (Non-Linear Model)     :   0.9597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2214  (months      )
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1269
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0077
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.04E-011 Pa (2.28E-013 mm Hg)
  Log Koa (Koawin est  ): 20.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+004 
       Octanol/air (Koa) model:  9.44E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5101 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.7
      Log Koc:  2.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.714E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.040  days   
  Kb Half-Life at pH 7:      10.399  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.104 (BCF = 1.269)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.841E+018  hours   (7.672E+016 days)
    Half-Life from Model Lake : 2.009E+019  hours   (8.37E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.65e-008       4.49         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 2, 0, 0, 0, 10, 7, 0, 0, 0, 6, 11, 5, 1, 17, 4, 2, 2, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.09
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	AChE, acetylcholinesterase	1eve	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	Thrombin	1ba8	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00