ChemSpider 2D Image | 5-[4-({(1R)-1-[(6S,7S)-2-Amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-5-deoxy-1-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}pentofuranosyl)-D-ribitol | C30H45N6O16P

5-[4-({(1R)-1-[(6S,7S)-2-Amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-5-deoxy-1-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}pentofuranosyl)-D-ribitol

  • Molecular FormulaC30H45N6O16P
  • Average mass776.683 Da
  • Monoisotopic mass776.262939 Da
  • ChemSpider ID78445155

  • defined stereocentres - 7 of 11 defined stereocentres

More details:

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

5-[4-({(1R)-1-[(6S,7S)-2-Amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-5-deoxy-1-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}pentofuranosyl)-D-ribitol [ACD/IUPAC Name]
5-[4-({(1R)-1-[(6S,7S)-2-Amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-5-desoxy-1-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}pentofuranosyl)-D-ribitol [German] [ACD/IUPAC Name]
5-[4-({(1R)-1-[(6S,7S)-2-Amino-7-méthyl-4-oxo-3,4,5,6,7,8-hexahydro-6-ptéridinyl]éthyl}amino)phényl]-5-désoxy-1-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}pentofuranosyl)-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 5-[4-[[(1R)-1-[(6S,7S)-2-amino-3,4,5,6,7,8-hexahydro-7-methyl-4-oxo-6-pteridinyl]ethyl]amino]phenyl]-5-deoxy-1-O-[5-O-[[(1S)-1,3-dicarboxypropoxy]hydroxyphosphinyl]pentofuranosyl]- [ACD/Index Name]
tetrahydromethanopterin [Wiki]

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: 1.717
Molar Refractivity: 170.1±0.5 cm3
#H bond acceptors: 22
#H bond donors: 14
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -4.72
ACD/LogD (pH 5.5): -8.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 363 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 82.3±7.0 dyne/cm
Molar Volume: 432.1±7.0 cm3

Click to predict properties on the Chemicalize site


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