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Search term: CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 2-methylthio-N(6)-L-threonylcarbamoyladenine 5'-monophosphate | C16H23N6O11PS

2-methylthio-N(6)-L-threonylcarbamoyladenine 5'-monophosphate

  • Molecular FormulaC16H23N6O11PS
  • Average mass538.426 Da
  • Monoisotopic mass538.088318 Da
  • ChemSpider ID25060746

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3R)-2-({[9-{(2R,3R,4S,5R)-3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-2-(methylsulfanyl)-9H-purin-6-yl]carbamoyl}amino)-3-hydroxybutanoic acid [ACD/IUPAC Name]
(2S,3R)-2-({[9-{(2R,3R,4S,5R)-3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-2-(methylsulfanyl)-9H-purin-6-yl]carbamoyl}amino)-3-hydroxybutansäure [German] [ACD/IUPAC Name]
2-methylthio-N(6)-L-threonylcarbamoyladenine 5'-monophosphate
Acide (2S,3R)-2-({[9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)méthyl]tétrahydro-2-furanyl}-2-(méthylsulfanyl)-9H-purin-6-yl]carbamoyl}amino)-3-hydroxybutanoïque [French] [ACD/IUPAC Name]
Adenosine, N-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]carbonyl]-2-(methylthio)-, 5'-(dihydrogen phosphate) [ACD/Index Name]
(2S,3R)-2-({[9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2-(methylsulfanyl)-9H-purin-6-yl]carbamoyl}amino)-3-hydroxybutanoic acid
  • Miscellaneous

    • Chemical Class:

      A nucleotide-amino acid that is the <element>N</element><smallsup>6</smallsup>-<stereo>L</stereo>-threonylcarbamoyl derivative of 2-methylthioadenine 5'-monophosphate. ChEBI CHEBI:74651
      A nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-methylthioadenine 5'-monophosphate. ChEBI CHEBI:74651

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.813
Molar Refractivity: 112.6±0.5 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.24
ACD/LogD (pH 5.5): -7.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 294 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 106.8±7.0 dyne/cm
Molar Volume: 260.3±7.0 cm3

Click to predict properties on the Chemicalize site


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