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ChemSpider ID: |
5145965
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Empirical Formula: |
C10H13N5O4
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Molecular Weight: |
267.2413
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Nominal Mass: |
267
Da
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Average Mass: |
267.2413
Da
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Monoisotopic Mass: |
267.096754
Da
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Systematic Name: |
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
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SMILES: |
n2c1c(ncnc1n(c2)[C@@H]3O[C@@H]([C@H](O)C3O)CO)N
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InChI: |
InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7?,10-/m1/s1
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InChIKey: |
OIRDTQYFTABQOQ-PKJMTWSGBB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
-1.03
XLogP:
-1.60
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
-1.03
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ACD/LogD (pH 7.4): |
-1.02
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
6.52
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ACD/KOC (pH 7.4): |
6.6
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#H bond acceptors: |
9
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#H bond donors: |
5
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#Freely Rotating Bonds: |
5
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Polar Surface Area: |
83.76
Å2
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Index of Refraction: |
1.907
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Molar Refractivity: |
59.95
cm3
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Molar Volume: |
128.1
cm3
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Polarizability: |
23.76
10-24cm3
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Surface Tension: |
107.6
dyne/cm
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Density: |
2.08
g/cm3
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Flash Point: |
362.8
°C
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Enthalpy of Vaporization: |
104.3
kJ/mol
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Boiling Point: |
676.3
°C at 760 mmHg
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Vapour Pressure: |
3.26E-19
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.38
Log Kow (Exper. database match) = -1.05
Exper. Ref: Hansch,C et al. (1995)
Log Kow (Exper. database match) = -1.11
Exper. Ref: Pomona (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 537.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.29E-015 (Modified Grain method)
MP (exp database): 257-257.5 deg C
Subcooled liquid VP: 1.12E-012 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): 8228
log Kow used: -1.11 (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:
Aromatic Amines
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.11E-022 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.406E-019 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.11 (exp database)
Log Kaw used: -20.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.233
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5154
Biowin2 (Non-Linear Model) : 0.0590
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9449 (weeks )
Biowin4 (Primary Survey Model) : 3.7324 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3599
Biowin6 (MITI Non-Linear Model): 0.0336
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6922
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): 1.49E-010 Pa (1.12E-012 mm Hg)
Log Koa (Koawin est ): 19.233
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E+004
Octanol/air (Koa) model: 4.2E+006
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 = 238.3639 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.538 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: -1.11 (expkow database)
Volatilization from Water:
Henry LC: 1.11E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.623E+018 hours (3.593E+017 days)
Half-Life from Model Lake : 9.407E+019 hours (3.919E+018 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 6.71e-009 1.08 1000
Water 39 360 1000
Soil 61 720 1000
Sediment 0.0713 3.24e+003 0
Persistence Time: 579 hr
Descriptors:
0, 0, 0, 2, 2, 0, 0, 5, 0, 0, 3, 6, 0, 0, 6, 0, 9, 0, 0, 1, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.99 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.97 |
| Kinases | TK, thymidine kinase | 1kim | 0.51 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.45 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.30 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.23 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.17 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.16 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
Comments: Madison Metabolomics Consortium Database Spectrum, Q. Cui, et al; "Metabolite identification via the Madison Metabolomics Consortium Database", Nature Biotechnology, 26,162 (2008) Comments: Madison Metabolomics Consortium Database Spectrum, Q. Cui, et al; "Metabolite identification via the Madison Metabolomics Consortium Database", Nature Biotechnology, 26,162 (2008)
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