ChemSpider 2D Image | PUROMYCIN | C22H29N7O5

PUROMYCIN

  • Molecular FormulaC22H29N7O5
  • Average mass471.510 Da
  • Monoisotopic mass471.223022 Da
  • ChemSpider ID388623
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(S)-3'-[[2-Amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-dimethyladenosine
3'-(a-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine
3'-{(E)-[(2S)-2-Amino-1-hydroxy-3-(4-methoxyphenyl)propyliden]amino}-3'-desoxy-N,N-dimethyladenosin [German] [ACD/IUPAC Name]
3'-{(E)-[(2S)-2-Amino-1-hydroxy-3-(4-methoxyphenyl)propylidene]amino}-3'-deoxy-N,N-dimethyladenosine [ACD/IUPAC Name]
3'-{(E)-[(2S)-2-Amino-1-hydroxy-3-(4-méthoxyphényl)propylidène]amino}-3'-désoxy-N,N-diméthyladénosine [French] [ACD/IUPAC Name]
3123-L
3'-Deoxy-N,N-dimethyl-3'-[(O-methyl-L-tyrosyl)amino]adenosine [ACD/IUPAC Name]
3'-Desoxy-N,N-dimethyl-3'-[(O-methyl-L-tyrosyl)amino]adenosin [German] [ACD/IUPAC Name]
3'-Désoxy-N,N-diméthyl-3'-[(O-méthyl-L-tyrosyl)amino]adénosine [French] [ACD/IUPAC Name]
6-Dimethylamino-9-[3-deoxy-3-(p-methoxy-L-phenylalanylamino)-b-D-ribofuranosyl]-b-purine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CL 13900 [DBID]
P 638 [DBID]
AIDS001222 [DBID]
AIDS-001222 [DBID]
CHEBI:17939 [DBID]
NSC 3055 [DBID]
NSC3055 (DIHYDROCHLORIDE) [DBID]
P-638 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 784.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.8±3.0 kJ/mol
Flash Point: 428.5±35.7 °C
Index of Refraction: 1.701
Molar Refractivity: 120.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.96
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.90
Polar Surface Area: 164 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 311.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.28
    Log Kow (Exper. database match) =  0.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  752.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-021  (Modified Grain method)
    MP  (exp database):  175.5-177 deg C
    Subcooled liquid VP: 2.96E-019 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):  50.26
       log Kow used: 0.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (exp database)
  Log Kaw used:  -28.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8385
   Biowin2 (Non-Linear Model)     :   0.3830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0509  (months      )
   Biowin4 (Primary Survey Model) :   3.3859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0532
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3582
 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):  3.95E-017 Pa (2.96E-019 mm Hg)
  Log Koa (Koawin est  ): 28.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E+010 
       Octanol/air (Koa) model:  1.08E+016 
   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 = 315.6952 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.394 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  13.3
      Log Koc:  1.124 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.03 (expkow database)

 Volatilization from Water:
    Henry LC:  5.94E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.14E+027  hours   (8.918E+025 days)
    Half-Life from Model Lake : 2.335E+028  hours   (9.729E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.24e-013       0.813        1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form