- 3 of 3 defined stereocentres
2',3'-Dideoxy-3'-(hydroxymethyl)adenosine
n2c1c(ncnc1n(c2)[C@@H]3O[C@@H]([C@H](C3)CO)CO)N CopyCopied
InChI=1S/C11H15N5O3/c12-10-9-11(14-4-13-10)16(5-15-9)8-1-6(2-17)7(3-18)19-8/h4-8,17-18H,1-3H2,(H2,12,13,14)/t6-,7-,8-/m1/s1 CopyCopied
ROKFTZONUGKALY-BWZBUEFSSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
2',3'-dideoxy-3'-(hydroxymethyl)adenosine
6-Amino-9-[2,3-dideoxy-3-hydroxymethyl-β-D-ribofuranosyl]-9H-purine
adenosine, 2',3'-dideoxy-3'-(hydroxymethyl)-
[(2S,3R,5R)-5-(6-Amino-purin-9-yl)-2-hydroxymethyl-tetrahydro-furan-3-yl]-methanol
130469-38-4 [RN]
2',3'-Dideoxy-3'-hydroxymethyl adenosine
3'-Hydroxymethyl-DDA
6NH2-3'CH2OHriboddP
-9-(2',3'-Dideoxy-3'-C-(hydroxymethyl)-β-D-erythro-pentofuranosyl)adenine
-9-[2',3'-Dideoxy-3'-C-(hydroxymethyl)-β-D-erythro-pentofuranosyl]adenine
Adenosine, 2',3'-dideoxy-3'-(hydroxymethyl)
AIDS000898 [DBID]
AIDS-000898 [DBID]
NSC 628989 [DBID]
NSC628989 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.35 (Adapted Stein & Brown method) Melting Pt (deg C): 220.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-013 (Modified Grain method) Subcooled liquid VP: 1.81E-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): 1.194e+004 log Kow used: -1.29 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.356E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.29 (KowWin est) Log Kaw used: -18.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3576 Biowin2 (Non-Linear Model) : 0.0207 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7893 (weeks ) Biowin4 (Primary Survey Model) : 3.6058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2613 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4260 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): 2.41E-009 Pa (1.81E-011 mm Hg) Log Koa (Koawin est ): 17.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 7.62E+004 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 = 232.3106 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs 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: -1.29 (estimated) Volatilization from Water: Henry LC: 4.04E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.36E+017 hours (9.835E+015 days) Half-Life from Model Lake : 2.575E+018 hours (1.073E+017 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 6.74e-009 1.1 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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