ChemSpider 2D Image | 4-Amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide | C12H15N5O4S

4-Amino-7-(β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide

  • Molecular FormulaC12H15N5O4S
  • Average mass325.344 Da
  • Monoisotopic mass325.084473 Da
  • ChemSpider ID2276142
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

4-Amino-7-(β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-5-carbothioamid [German] [ACD/IUPAC Name]
4-Amino-7-(β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide [ACD/IUPAC Name]
4-Amino-7-(β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine-5-carbothioamide, 4-amino-7-β-D-ribofuranosyl-
7H-Pyrrolo[2,3-d]pyrimidine-5-carbothioamide, 4-amino-7-β-D-ribofuranosyl- [ACD/Index Name]
{7H-Pyrrolo[2,3-d]pyrimidine-5-carbothioamide,} 4-amino-7-β-D-ribofuranosyl-
22242-90-6 [RN]
4-Amino-7-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbothioic acid amide
7H-Pyrrolo(2,3-d)pyrimidine-5-carbothioamide, 4-amino-7-β-D-ribofuranosyl- (9CI)
Thiosangivamycin

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

AIDS167721 [DBID]
AIDS-167721 [DBID]
NSC 105827 [DBID]
NSC105827 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 746.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 405.2±35.7 °C
Index of Refraction: 1.907
Molar Refractivity: 75.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.29
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.80
Polar Surface Area: 185 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 97.5±7.0 dyne/cm
Molar Volume: 161.1±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-016  (Modified Grain method)
    Subcooled liquid VP: 7.24E-014 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):  2.441e+004
       log Kow used: -0.88 (estimated)
       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:
       Aromatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.998E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -24.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6979
   Biowin2 (Non-Linear Model)     :   0.2885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7623  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8540  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3137
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1244
 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):  9.65E-012 Pa (7.24E-014 mm Hg)
  Log Koa (Koawin est  ): 23.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+005 
       Octanol/air (Koa) model:  4.04E+010 
   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 = 259.3639 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.692 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    :  10
      Log Koc:  1.000 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.388E+022  hours   (2.245E+021 days)
    Half-Life from Model Lake : 5.878E+023  hours   (2.449E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.37e-012       0.99         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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