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ChemSpider ID: |
150184
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Empirical Formula: |
C10H11T2N5O4
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Molecular Weight: |
271.2575
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Nominal Mass: |
271
Da
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Average Mass: |
271.2575
Da
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Monoisotopic Mass: |
271.113202
Da
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Systematic Name: |
(2R,3R,4S,5R)-2-(6-amino-2,8-ditritio-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
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SMILES: |
[3H]c1nc(c2nc([3H])n(c2n1)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)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/i2T,3T
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InChIKey: |
OIRDTQYFTABQOQ-PKNMYNGRFC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(2,8-3H)Adenosine
66592-84-5
[RN]
Adenosine-2,8-t2
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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): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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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: |
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Molar Refractivity: |
cm3
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Molar Volume: |
cm3
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Polarizability: |
10-24cm3
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Surface Tension: |
dyne/cm
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Density: |
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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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 |
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