Cas no 81004-54-8 (3H-Imidazo[2,1-i]purine,3-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]-)

3H-Imidazo[2,1-i]purine,3-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]- structure
81004-54-8 structure
Product Name:3H-Imidazo[2,1-i]purine,3-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]-
CAS No:81004-54-8
MF:C12H16N5O12P3
MW:515.203024864197
CID:726054
PubChem ID:3036816
Update Time:2025-04-19

3H-Imidazo[2,1-i]purine,3-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]- Chemical and Physical Properties

Names and Identifiers

    • 3H-Imidazo[2,1-i]purine,3-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]-
    • [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
    • 1,N(6)-etheno-2'-deoxyadenosine 5'-triphosphate
    • 2'- DEOXY- 1, N6- ETHENOADENOSINE- 5'- O- TRIPHOSPHATE ( Ε-DATP )
    • 1,N(sup 6)-Ethenodeoxyadenosine triphosphate
    • Epsilon dATP
    • Etheno deoxyadenosine triphosphate
    • 3H-Imidazo(2,1-i)purine, 3-(2-deoxy-5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-D-erythro-pentofuranosyl)-
    • 81004-54-8
    • DTXSID80230848
    • Inchi： 1S/C12H16N5O12P3/c18-7-3-9(17-6-14-10-11-13-1-2-16(11)5-15-12(10)17)27-8(7)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5-9,18H,3-4H2,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,8+,9+/m0/s1
    • InChI Key： OLJFCGDEGHURMU-DJLDLDEBSA-N
    • SMILES： P(=O)(O)(OP(=O)(O)OP(=O)(O)O)OC[C@@H]1[C@H](C[C@H](N2C=NC3C4=NC=CN4C=NC2=3)O1)O

Computed Properties

  • Exact Mass: 515.000831
  • Monoisotopic Mass: 515.000831
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 8
  • Complexity: 847
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 237
  • XLogP3: -3.5

Experimental Properties

  • Density: 2.42
  • Refractive Index: 1.883
  • PSA: 266.72000
  • LogP: 0.07070

3H-Imidazo[2,1-i]purine,3-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]- Related Literature

81004-54-8 (3H-Imidazo[2,1-i]purine,3-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]-) Related Products

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