ChemSpider 2D Image | (3S,8R,11R,13R,16S,17S,18R)-13,16,17,18-Tetrahydroxy-19-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarb oxylic acid 13-oxide | C29H36N5O18P

(3S,8R,11R,13R,16S,17S,18R)-13,16,17,18-Tetrahydroxy-19-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarb oxylic acid 13-oxide

  • Molecular FormulaC29H36N5O18P
  • Average mass773.593 Da
  • Monoisotopic mass773.179321 Da
  • ChemSpider ID26330144

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,8R,11R,13R,16S,17S,18R)-13,16,17,18-Tetrahydroxy-19-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]chinolin-10(2H)-yl)-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecan-1,3,8-tricarbo nsäure-13-oxid [German] [ACD/IUPAC Name]
(3S,8R,11R,13R,16S,17S,18R)-13,16,17,18-Tetrahydroxy-19-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarb oxylic acid 13-oxide [ACD/IUPAC Name]
Acide (3S,8R,11R,13R,16S,17S,18R) 13-oxyde de 13,16,17,18-tétrahydroxy-19-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinoléin-10(2H)-yl)-11-méthyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonad écane-1,3,8-tricarboxylique [French] [ACD/IUPAC Name]
D-Xylitol, 1-O-[(R)-[(1R)-2-[[(1R)-1-carboxy-4-[[(1S)-1,3-dicarboxypropyl]amino]-4-oxobutyl]amino]-1-methyl-2-oxoethoxy]hydroxyphosphinyl]-5-deoxy-5-(3,4-dihydro-8-hydroxy-2,4-dioxopyrimido[4,5-b]quin olin-10(2H)-yl)- [ACD/Index Name]
(2S)-2-[(4R)-4-carboxy-4-[(2R)-2-{[hydroxy({[(2S,3S,4R)-2,3,4-trihydroxy-5-{8-hydroxy-2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxy})phosphoryl]oxy}propanamido]butanamido]pentanedioi
(2S)-2-[(4R)-4-carboxy-4-[(2R)-2-{[hydroxy({[(2S,3S,4R)-2,3,4-trihydroxy-5-{8-hydroxy-2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxy})phosphoryl]oxy}propanamido]butanamido]pentanedioic acid
64885-97-8 [RN]
c acid
Coenzyme F420

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: 1.707
Molar Refractivity: 167.8±0.5 cm3
#H bond acceptors: 23
#H bond donors: 11
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -3.88
ACD/LogD (pH 5.5): -10.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 378 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 87.2±7.0 dyne/cm
Molar Volume: 430.8±7.0 cm3

Click to predict properties on the Chemicalize site


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