ChemSpider 2D Image | 1-(4-{[1-(2-Amino-5-formyl-7-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)ethyl]amino}phenyl)-1-deoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol | C31H45N6O17P

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

  • Molecular FormulaC31H45N6O17P
  • Average mass804.693 Da
  • Monoisotopic mass804.257874 Da
  • ChemSpider ID112998

More details:

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

1-(4-{[1-(2-Amino-5-formyl-7-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)ethyl]amino}phenyl)-1-deoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol [ACD/IUPAC Name]
1-(4-{[1-(2-Amino-5-formyl-7-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)ethyl]amino}phenyl)-1-desoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol [German] [ACD/IUPAC Name]
1-(4-{[1-(2-Amino-5-formyl-7-méthyl-4-oxo-1,4,5,6,7,8-hexahydro-6-ptéridinyl)éthyl]amino}phényl)-1-désoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol [French] [ACD/IUPAC Name]
5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFURANOSYL}PENTITOL
Pentitol, 1-[4-[[1-(2-amino-5-formyl-1,4,5,6,7,8-hexahydro-7-methyl-4-oxo-6-pteridinyl)ethyl]amino]phenyl]-1-deoxy-5-O-[5-O-[(1,3-dicarboxypropoxy)hydroxyphosphinyl]pentofuranosyl]- [ACD/Index Name]
5-formyl-5,6,7,8-tetrahydromethanopterin
5-Formyl-H4MPT
99451-79-3 [RN]
N(5)-Formyltetrahydromethanopterin

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1199.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 186.3±3.0 kJ/mol
Flash Point: 678.9±37.1 °C
Index of Refraction: 1.710
Molar Refractivity: 176.4±0.5 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -4.29
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): -9.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 372 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 82.4±7.0 dyne/cm
Molar Volume: 451.4±7.0 cm3

Click to predict properties on the Chemicalize site


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