ChemSpider 2D Image | (2S)-2-{[(5S,8S)-1-[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydro-2-furanyl]-5,8-bis(2-carb oxyethyl)-3-hydroxy-3-oxido-6,9-dioxo-2,4-dioxa-7-aza-3lambda~5~-phosphanonan-9-yl]amino}succinic acid | C38H51N8O22P

(2S)-2-{[(5S,8S)-1-[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydro-2-furanyl]-5,8-bis(2-carb oxyethyl)-3-hydroxy-3-oxido-6,9-dioxo-2,4-dioxa-7-aza-3λ5-phosphanonan-9-yl]amino}succinic acid

  • Molecular FormulaC38H51N8O22P
  • Average mass1002.826 Da
  • Monoisotopic mass1002.285522 Da
  • ChemSpider ID28184644

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2S)-2-{[(5S,8S)-1-[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydro-2-furanyl]-5,8-bis(2-carb ;oxyethyl)-3-hydroxy-3-oxido-6,9-dioxo-2,4-dioxa-7-aza-3λ5-phosphanonan-9-yl]amino}bernsteinsäure [German] [ACD/IUPAC Name]
(2S)-2-{[(5S,8S)-1-[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydro-2-furanyl]-5,8-bis(2-carb ;oxyethyl)-3-hydroxy-3-oxido-6,9-dioxo-2,4-dioxa-7-aza-3λ5-phosphanonan-9-yl]amino}succinic acid [ACD/IUPAC Name]
Acide (2S)-2-{[(5S,8S)-1-[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-amino-4-oxo-1,4-dihydro-6-ptéridinyl)éthyl]amino}phényl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytétrahydro-2-furanyl]-5,8-bis( ;2-carboxyéthyl)-3-hydroxy-6,9-dioxo-3-oxydo-2,4-dioxa-7-aza-3λ5-phosphanonan-9-yl]amino}succinique [French] [ACD/IUPAC Name]
D-Ribitol, 1-[4-[[(1R)-1-(2-amino-4,8-dihydro-4-oxo-6-pteridinyl)ethyl]amino]phenyl]-5-O-[5-O-[[(1S)-3-carboxy-1-[[[(1S)-3-carboxy-1-[[[(1S)-1,2-dicarboxyethyl]amino]carbonyl]propyl]amino]carbonyl]pro ;poxy]hydroxyphosphinyl]-α-D-ribofuranosyl]-1-deoxy- [ACD/Index Name]
(2S)-2-{[(5S,8S)-1-[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-amino-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydrofuran-2-yl]-5,8-bis(2-carb
(2S)-2-{[(5S,8S)-1-[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-amino-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydrofuran-2-yl]-5,8-bis(2-carboxyethyl)-3-hydroxy-3-oxido-6,9-dioxo-2,4-dioxa-7-aza-3l5-phosphanonan-9-yl]amino}succinic acid
Tatiopterin
  • Miscellaneous

    • Chemical Class:

      A pterin derivative that is an aspartyl derivative of sarcinapterin with a 7-proton instead of a 7-methyl group in the methanopterin moiety. ChEBI CHEBI:64494

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.719
Molar Refractivity: 218.3±0.5 cm3
#H bond acceptors: 30
#H bond donors: 16
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: -4.41
ACD/LogD (pH 5.5): -11.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 497 Å2
Polarizability: 86.6±0.5 10-24cm3
Surface Tension: 87.3±7.0 dyne/cm
Molar Volume: 553.4±7.0 cm3

Click to predict properties on the Chemicalize site


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