ChemSpider 2D Image | (1S,4S,5R)-N-[(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4,5-dihydroxy-2-cyclopenten-1-aminium | C12H16N5O3

(1S,4S,5R)-N-[(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4,5-dihydroxy-2-cyclopenten-1-aminium

  • Molecular FormulaC12H16N5O3
  • Average mass278.287 Da
  • Monoisotopic mass278.124756 Da
  • ChemSpider ID31150358

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,4S,5R)-N-[(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4,5-dihydroxy-2-cyclopenten-1-aminium [ACD/IUPAC Name]
(1S,4S,5R)-N-[(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4,5-dihydroxy-2-cyclopenten-1-aminium [German] [ACD/IUPAC Name]
(1S,4S,5R)-N-[(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)méthyl]-4,5-dihydroxy-2-cyclopentén-1-aminium [French] [ACD/IUPAC Name]
4H-Pyrrolo[2,3-d]pyrimidin-4-one, 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxy-2-cyclopenten-1-yl]amino]methyl]-3,7-dihydro-, conjugate monoacid [ACD/Index Name]
(1S,4S,5R)-N-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4,5-dihydroxycyclopent-2-en-1-aminium
queuine [Wiki]
queuine(1+)
  • Miscellaneous

    • Chemical Class:

      An organic cation that is the conjugate acid of queuine, obtained by protonation of the secondary amino group; major species at pH 7.3. ChEBI CHEBI:77674

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.49
ACD/LogD (pH 5.5): -3.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 140 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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