ChemSpider 2D Image | 2'-Deoxy-5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl)cytidine | C9H16N3O12P3S

2'-Deoxy-5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl)cytidine

  • Molecular FormulaC9H16N3O12P3S
  • Average mass483.223 Da
  • Monoisotopic mass482.966736 Da
  • ChemSpider ID111372

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2'-Deoxy-5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl)cytidine [ACD/IUPAC Name]
2'-Desoxy-5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl)cytidin [German] [ACD/IUPAC Name]
2'-Désoxy-5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl)cytidine [French] [ACD/IUPAC Name]
Cytidine, 2'-deoxy-5'-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinothioyl]- [ACD/Index Name]
(Sp-)Cytidine- 5'- O- (α-thiotriphosphate), 2'-deoxy-
64145-29-5 [RN]
Cytidine, 2'-deoxy-, 5'-P''-ester with thiotriphosphoric acid ((HO)2P(O)OP(O)(OH)OP(S)(OH)2)
Dctpalphas
DCTTP
Deoxycytidine thiotriphosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS211846 [DBID]
AIDS-211846 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.3±0.1 g/cm3
Boiling Point: 805.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.3±6.0 kJ/mol
Flash Point: 440.9±37.1 °C
Index of Refraction: 1.796
Molar Refractivity: 88.1±0.5 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -5.26
ACD/LogD (pH 5.5): -11.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 292 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 147.3±7.0 dyne/cm
Molar Volume: 206.9±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) =  -2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  8481
       log Kow used: -2.67 (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:
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.67  (KowWin est)
  Log Kaw used:  -34.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3289
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4440
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5889
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 31.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  8.79E+018 
   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 = 190.2224 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 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    :  4.617E+005
      Log Koc:  5.664 

 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: -2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.815E+032  hours   (3.673E+031 days)
    Half-Life from Model Lake : 9.617E+033  hours   (4.007E+032 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       2.02e-025       1.34         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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