ChemSpider 2D Image | Methyl (2S)-3-(4-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)-2-{[(2E)-4-oxo-2-butenoyl]amino}propanoate | C24H27N6O11P

Methyl (2S)-3-(4-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)-2-{[(2E)-4-oxo-2-butenoyl]amino}propanoate

  • Molecular FormulaC24H27N6O11P
  • Average mass606.479 Da
  • Monoisotopic mass606.147522 Da
  • ChemSpider ID4941958

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-3-(4-{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}phényl)-2-{[(2E)-4-oxo-2-butenoyl]amino}propanoate de méthyle (non-preferred nam e) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[4-[(2S)-2-[[(2E)-1,4-dioxo-2-buten-1-yl]amino]-3-methoxy-3-oxopropyl]phenoxy]hydroxyphosphinyl]- [ACD/Index Name]
Methyl (2S)-3-(4-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)-2-{[(2E)-4-oxo-2-butenoyl]amino}propanoate [ACD/IUPAC Name]
Methyl-(2S)-3-(4-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)-2-{[(2E)-4-oxo-2-butenoyl]amino}propanoat [German] [ACD/IUPAC Name]
262-236-2 [EINECS]
60448-20-6 [RN]
N-(3-Carboxypropionyl)-L-tyrosine, 2'-ester with adenosine cyclic 3',5'-(hydrogen phosphate)
Succinyl cyclic amp-tyrosine methyl ester

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 139.2±0.5 cm3
#H bond acceptors: 17
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -4.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 257 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 78.7±7.0 dyne/cm
Molar Volume: 356.9±7.0 cm3

Click to predict properties on the Chemicalize site


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