ChemSpider 2D Image | (2S,3S,4S)-2-{(1R)-2-Amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxy-3-methoxytetrahydro-2-furanyl]-2-oxoethoxy}-3,4-dihydroxy-N-[(3S)-2-oxo-3-azepanyl]-3,4-dihydro-2H-pyr
an-6-carboxamide | C23H31N5O12

(2S,3S,4S)-2-{(1R)-2-Amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxy-3-methoxytetrahydro-2-furanyl]-2-oxoethoxy}-3,4-dihydroxy-N-[(3S)-2-oxo-3-azepanyl]-3,4-dihydro-2H-pyr an-6-carboxamide

  • Molecular FormulaC23H31N5O12
  • Average mass569.518 Da
  • Monoisotopic mass569.196899 Da
  • ChemSpider ID4589219
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2S,3S,4S)-2-{(1R)-2-Amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxy-3-methoxytetrahydro-2-furanyl]-2-oxoethoxy}-3,4-dihydroxy-N-[(3S)-2-oxo-3-azepanyl]-3,4-dihydro-2H-pyr an-6-carboxamid [German] [ACD/IUPAC Name]
(2S,3S,4S)-2-{(1R)-2-Amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxy-3-methoxytetrahydro-2-furanyl]-2-oxoethoxy}-3,4-dihydroxy-N-[(3S)-2-oxo-3-azepanyl]-3,4-dihydro-2H-pyr an-6-carboxamide [ACD/IUPAC Name]
(2S,3S,4S)-2-{(1R)-2-Amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxy-3-méthoxytétrahydro-2-furanyl]-2-oxoéthoxy}-3,4-dihydroxy-N-[(3S)-2-oxo-3-azépanyl]-3,4-dihydro-2H-pyr ane-6-carboxamide [French] [ACD/IUPAC Name]
(4S,5S,6S)-6-{(R)-Carbamoyl-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-4-hydroxy-3-methoxy-tetrahydro-furan-2-yl]-methoxy}-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid ((S)-2-oxo-azepan-3-yl)-amide
(6-{(1R)[(2S,3S,4R,5R)-5-(2,4-Dioxo(1,3-dihydropyrimidinyl))-4-hydroxy-3-methoxyoxolan-2-yl]carbamoylmethoxy}(4S,5S,6S)-4,5-dihydroxy(4H-5,6-dihydropyran-2-yl))-N-((3S)-2-oxoazaperhydroepin-3-yl)carboxamide
102770-00-3 [RN]
446S3-1
A-500359 B
a-L-Talofuranuronamide,1-deoxy-5-O-[4-deoxy-N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-b-L-erythro-hex-4-enopyranuronamidosyl]-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-O-methyl-
Antibiotic 446S3-1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS181952 [DBID]
AIDS-181952 [DBID]
BRN 5210055 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.29
ACD/LogD (pH 5.5): -3.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 248 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 87.3±5.0 dyne/cm
Molar Volume: 355.2±5.0 cm3

Click to predict properties on the Chemicalize site





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