[(2R,3R,4S,5S)-3,4-Dihydroxy-5-(4-Oxo-4,5-Dihydro-1H-Pyrrolo[3,2-D]Pyrimidin-7-Yl)-2-Pyrrolidinyl]Methyl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C11H16N4O7P
IUPAC Name [(2r,3r,4s,5s)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-1-ium-4a-id-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate
Molecular Mass 347.241 g·mol−1
Heat of Formation -1390.4 ± 16.7 kJ·mol−1
Dipole Moment 4.01 ± 1.08 D
Volume 353.67 Å 3
Surface Area 310.76 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • (1s)-1(9-deazahypoxanthin-9yl)1,4-dideoxy-1,4-imino-d-ribitol-5-phosphate
  • [(2r,3r,4s,5s)-3,4-dihydroxy-5-(4-keto-1,5-dihydropyrrolo[5,4-e]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate
  • [(2r,3r,4s,5s)-3,4-dihydroxy-5-(4-oxo-1,5-dihydropyrrolo[5,4-e]pyrimidin-7-yl)-2-pyrrolidinyl]methyl dihydrogen phosphate
  • irp
InChIKey VJTAXXUIRYOXBT-KUBHLMPHSA-N
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