ChemSpider 2D Image | (2S,3S,4S,5R,6R)-6-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3-{[(2R)-3-[(diaminomethylene)amino]-2-{[(methylamino)acetyl]amino}propanoyl]amino}-4,5-dihydroxytetrahydro-2H-pyran-2-carboxamide (non-preferred n ame) | C17H28N10O7

(2S,3S,4S,5R,6R)-6-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3-{[(2R)-3-[(diaminomethylene)amino]-2-{[(methylamino)acetyl]amino}propanoyl]amino}-4,5-dihydroxytetrahydro-2H-pyran-2-carboxamide (non-preferred n ame)

  • Molecular FormulaC17H28N10O7
  • Average mass484.467 Da
  • Monoisotopic mass484.214233 Da
  • ChemSpider ID114046

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3S,4S,5R,6R)-6-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3-{[(2R)-3-[(diaminomethylen)amino]-2-{[(methylamino)acetyl]amino}propanoyl]amino}-4,5-dihydroxytetrahydro-2H-pyran-2-carboxamid (non-preferred nam e) [German] [ACD/IUPAC Name]
(2S,3S,4S,5R,6R)-6-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3-{[(2R)-3-[(diaminomethylene)amino]-2-{[(methylamino)acetyl]amino}propanoyl]amino}-4,5-dihydroxytetrahydro-2H-pyran-2-carboxamide (non-preferred n ame) [ACD/IUPAC Name]
(2S,3S,4S,5R,6R)-6-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3-{[(2R)-3-[(diaminométhylène)amino]-2-{[2-(méthylamino)acétyl]amino}propanoyl]amino}-4,5-dihydroxytétrahydro-2H-pyrane-2-carboxamide (non-preferre d name) [French] [ACD/IUPAC Name]
(2S,3S,4S,5R,6R)-6-(4-AMINO-02-OXO-PYRIMIDIN-1-YL)-3-[[(2R)-3-(DIAMINOM ETHYLIDENEAMINO)-02-[(2-METHYLAMINOACETYL)AMINO]PROPANOYL]AMINO]-4,5-DI HYDROXY-OXANE-02-CARBOXAMIDE
(2S,3S,4S,5R,6R)-6-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R)-3-(diaminom ethylideneamino)-2-[(2-methyl
(2S,3S,4S,5R,6R)-6-(4-Amino-2-Oxopyrimidin-1-Yl)-3-[[(2R)-3-(Diaminomethylideneamino)-2-[(2-Methylaminoacetyl)Amino]Propanoyl]Amino] -4,5-Dihydroxyoxane-2-Carboxamide
[104840-35-9] [RN]
[17680-84-1] [RN]
104840-35-9 [RN]
17680-84-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.781
    Molar Refractivity: 109.0±0.5 cm3
    #H bond acceptors: 17
    #H bond donors: 13
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: -3.55
    ACD/LogD (pH 5.5): -7.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 286 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 93.9±7.0 dyne/cm
    Molar Volume: 259.7±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) =  -8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  878.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-027  (Modified Grain method)
    Subcooled liquid VP: 1.3E-023 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):  1e+006
       log Kow used: -8.10 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.613E-033 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2713
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3016  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1309
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8252
 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):  1.73E-021 Pa (1.3E-023 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+015 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.1759 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.903 Min
   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    :  115.7
      Log Koc:  2.064 

 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: -8.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-033 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  7.99E+029  hours   (3.329E+028 days)
    Half-Life from Model Lake : 8.717E+030  hours   (3.632E+029 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       4.93e-009       0.793        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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