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This record is deprecated and may be removed soon.
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ChemSpider ID: |
13531005
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Empirical Formula: |
C6H14O11P2
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Molecular Weight: |
324.1163
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Nominal Mass: |
324
Da
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Average Mass: |
324.1163
Da
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Monoisotopic Mass: |
324.001133
Da
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Systematic Name: |
(1-formyl-2,3,4-trihydroxy-pentyl) phosphono hydrogen phosphate
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SMILES: |
O=P(O)(OP(O)(=O)O)OC(C=O)C(O)C(O)C(C)O
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InChI: |
InChI=1/C6H14O11P2/c1-3(8)5(9)6(10)4(2-7)16-19(14,15)17-18(11,12)13/h2-6,8-10H,1H3,(H,14,15)(H2,11,12,13)
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InChIKey: |
NUETVXHOKJUPRZ-UHFFFAOYAS
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LogP: |
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# of Rule of 5 Violations: |
2
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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): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
1
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ACD/KOC (pH 7.4): |
1
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#H bond acceptors: |
11
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#H bond donors: |
6
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#Freely Rotating Bonds: |
11
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Polar Surface Area: |
210.67
Å2
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Index of Refraction: |
1.566
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Molar Refractivity: |
56.31
cm3
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Molar Volume: |
172.4
cm3
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Polarizability: |
22.32
10-24cm3
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Surface Tension: |
105.8
dyne/cm
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Density: |
1.879
g/cm3
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Flash Point: |
373.2
°C
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Enthalpy of Vaporization: |
116.17
kJ/mol
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Boiling Point: |
693.5
°C at 760 mmHg
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Vapour Pressure: |
3E-22
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 6, 18, 3, 0, 4, 1, 0, 0, 1, 1, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.92 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.54 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.07 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.02 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
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