ChemSpider 2D Image | (2S)-2-[(3a'S,4R,6R,12a'S)-5',11'-Diamino-2',3,9',9'-tetrahydroxy-2,3'-dioxo-2',3',3a',12a'-tetrahydro-1'H-spiro[1,3-oxazinane-6,8'-pyrimido[1,6,5-gh]pyrrolo[1,2-c]purin]-4-yl]-3-hydroxypropyl hydroge
n sulfate | C16H24N8O12S

(2S)-2-[(3a'S,4R,6R,12a'S)-5',11'-Diamino-2',3,9',9'-tetrahydroxy-2,3'-dioxo-2',3',3a',12a'-tetrahydro-1'H-spiro[1,3-oxazinane-6,8'-pyrimido[1,6,5-gh]pyrrolo[1,2-c]purin]-4-yl]-3-hydroxypropyl hydroge n sulfate

  • Molecular FormulaC16H24N8O12S
  • Average mass552.473 Da
  • Monoisotopic mass552.123413 Da
  • ChemSpider ID145280
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(2S)-2-[(3a'S,4R,6R,12a'S)-5',11'-Diamino-2',3,9',9'-tetrahydroxy-2,3'-dioxo-2',3',3a',12a'-tetrahydro-1'H-spiro[1,3-oxazinane-6,8'-pyrimido[1,6,5-gh]pyrrolo[1,2-c]purin]-4-yl]-3-hydroxypropyl hydroge n sulfate [ACD/IUPAC Name]
Spiro[6H-1,3-oxazine-6,8'(9'H)-[1H,7H]pyrimido[1,6,5-gh]pyrrolo[1,2-c]purine]-2,3'(3'H,3H)-dione, 5',11'-diamino-1',2',3'a,4,5,12'a-hexahydro-2',3,9',9'-tetrahydroxy-4-[(1S)-2-hydroxy-1-[(sulfooxy)met hyl]ethyl]-, (3a'S,4R,6R,12a'S)- [ACD/Index Name]
9061-57-8 [RN]
Atelopidtoxin
BENZENE-1,2-DICARBOXYLIC ACID- PHENYLMERCURY(1:2)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.997
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -5.01
ACD/LogD (pH 5.5): -8.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 306 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 170.3±7.0 dyne/cm
Molar Volume: 220.9±7.0 cm3

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