ChemSpider 2D Image | Methyl (2S)-2-{[{[(2S,3S,5R)-3-azido-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxotetrahydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methoxy}(4-bromophenoxy)phosphoryl]amino}propanoate | C21H27Br2N6O9P

Methyl (2S)-2-{[{[(2S,3S,5R)-3-azido-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxotetrahydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methoxy}(4-bromophenoxy)phosphoryl]amino}propanoate

  • Molecular FormulaC21H27Br2N6O9P
  • Average mass698.256 Da
  • Monoisotopic mass695.994385 Da
  • ChemSpider ID4587150
  • defined stereocentres - 4 of 7 defined stereocentres


More details:






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

(2S)-2-{[{[(2S,3S,5R)-3-Azido-5-(5-bromo-6-méthoxy-5-méthyl-2,4-dioxotétrahydro-1(2H)-pyrimidinyl)tétrahydro-2-furanyl]méthoxy}(4-bromophénoxy)phosphoryl]amino}propanoate de méthyle (non-preferred nam e) [French] [ACD/IUPAC Name]
5,6-Dihydrothymidine, 3'-azido-5-bromo-5'-O-[(4-bromophenoxy)[[(1S)-2-methoxy-1-methyl-2-oxoethyl]amino]phosphinyl]-3'-deoxy-6-methoxy- [ACD/Index Name]
Methyl (2S)-2-{[{[(2S,3S,5R)-3-azido-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxotetrahydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methoxy}(4-bromophenoxy)phosphoryl]amino}propanoate [ACD/IUPAC Name]
Methyl-(2S)-2-{[{[(2S,3S,5R)-3-azido-5-(5-brom-6-methoxy-5-methyl-2,4-dioxotetrahydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methoxy}(4-bromphenoxy)phosphoryl]amino}propanoat [German] [ACD/IUPAC Name]
5-Bromo-6-methoxy-5,6-dihydro-3'-azidothymidine-5'-(p-bromophenyl)methoxyalaninyl phosphate)

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

AIDS070333 [DBID]
AIDS-070333 [DBID]
WHI-07 [DBID]

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

Density:
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Index of Refraction:
Molar Refractivity:
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.41
ACD/KOC (pH 5.5): 372.23
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.33
ACD/KOC (pH 7.4): 371.17
Polar Surface Area: 164 Å2
Polarizability:
Surface Tension:
Molar Volume:

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