Cas no 130699-78-4 (9H-Purin-2-amine,6-(1-aziridinyl)-9-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]-)

9H-Purin-2-amine,6-(1-aziridinyl)-9-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]- structure
130699-78-4 structure
Product Name:9H-Purin-2-amine,6-(1-aziridinyl)-9-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]-
CAS No:130699-78-4
MF:C12H19N6O12P3
MW:532.233544588089
CID:174179
PubChem ID:3081776
Update Time:2025-04-19

9H-Purin-2-amine,6-(1-aziridinyl)-9-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]- Chemical and Physical Properties

Names and Identifiers

    • 9H-Purin-2-amine,6-(1-aziridinyl)-9-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]-
    • [[(2R,3S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
    • 9-(2-deoxy-5-O-triphospho-beta-ribofuranosyl)-N(6),N(6)-ethano-2,6-diaminopurine
    • 9H-Purin-2-amine,6-(1-aziridinyl)-9-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy...
    • 9H-Purin-2-amine,6-(1-aziridinyl)-9-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentof
    • [(2R,3S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
    • 6edDTP
    • 9H-Purin-2-amine, 6-(1-aziridinyl)-9-(2-deoxy-5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-D-erythro-pentofuranosyl)-
    • DTXSID90156686
    • 130699-78-4
    • Inchi： 1S/C12H19N6O12P3/c13-12-15-10(17-1-2-17)9-11(16-12)18(5-14-9)8-3-6(19)7(28-8)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h5-8,19H,1-4H2,(H,23,24)(H,25,26)(H2,13,15,16)(H2,20,21,22)/t6-,7+,8+/m0/s1
    • InChI Key： KZPYIXYWYDDYGF-XLPZGREQSA-N
    • SMILES： P(=O)(O)(OP(=O)(O)OP(=O)(O)O)OC[C@@H]1[C@H](C[C@H](N2C=NC3C(=NC(N)=NC2=3)N2CC2)O1)O

Computed Properties

  • Exact Mass: 532.02757
  • Monoisotopic Mass: 532.02738106g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 17
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 9
  • Complexity: 875
  • 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
  • XLogP3: -3.8
  • Topological Polar Surface Area: 262?2

Experimental Properties

  • PSA: 261.91

9H-Purin-2-amine,6-(1-aziridinyl)-9-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]- Related Literature

130699-78-4 (9H-Purin-2-amine,6-(1-aziridinyl)-9-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-D-erythro-pentofuranosyl]-) Related Products

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