ChemSpider 2D Image | 1-{4-[(6S,6aR,7R)-3-Amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-alpha-D-ribofuranosyl)-D-ribito l | C31H42N6O16P

1-{4-[(6S,6aR,7R)-3-Amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-α-D-ribofuranosyl)-D-ribito l

  • Molecular FormulaC31H42N6O16P
  • Average mass785.671 Da
  • Monoisotopic mass785.241150 Da
  • ChemSpider ID26330929

  • Charge - Charge

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

1-{4-[(6S,6aR,7R)-3-Amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-α-D-ribofuranosyl)-D-ribito l [ACD/IUPAC Name]
1-{4-[(6S,6aR,7R)-3-Amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-desoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-α-D-ribofuranosyl)-D-ribit ol [German] [ACD/IUPAC Name]
1-{4-[(6S,6aR,7R)-3-Amino-6,7-diméthyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]ptéridin-8(9H)-yl]phényl}-1-désoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-α-D-ribofuranosyl)-D-ribit ol [French] [ACD/IUPAC Name]
D-Ribitol, 1-[4-[(6S,6aR,7R)-3-amino-1,2,5,6,6a,7-hexahydro-6,7-dimethyl-1-oxoimidazo[1,5-f]pteridin-8(9H)-yl]phenyl]-1-deoxy-5-O-[5-O-[[(1S)-1,3-dicarboxypropoxy]hydroxyphosphinyl]-α-D-ribofurano syl]-, ion(3-) [ACD/Index Name]
1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-α-D-ribofuranosyl]-D-ri
1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-α-D-ribofuranosyl]-D-ribitol
5,10-Methylenetetrahydromethanopterin
5,10-methylenetetrahydromethanopterin trianion
5,10-methylenetetrahydromethanopterin(3-)
bitol
  • Miscellaneous

    • Chemical Class:

      Trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. ChEBI CHEBI:57818

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 22
#H bond donors: 12
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -3.39
ACD/LogD (pH 5.5): -7.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 354 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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