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5'-Guanylic acid, N-(2-methyl-1-oxopropyl)-, 2'-acetate | 61561-83-9

Product name:5'-Guanylic acid, N-(2-methyl-1-oxopropyl)-, 2'-acetate

CAS No:61561-83-9
MF:C16H22N5O10P
MW:475.34718
CID:474790
PubChem ID:136271543
Names and Identifiers
  • 5'-Guanylic acid, N-(2-methyl-1-oxopropyl)-, 2'-acetate
  • [(2R,3R,4R,5R)-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-3H-purin-9-yl]-5-(phosphonooxymethyl)oxolan-3-yl] acetate
  • DTXSID90816273
  • (2R,3R,4R,5R)-4-Hydroxy-2-(2-isobutyramido-6-oxo-1H-purin-9(6H)-yl)-5-((phosphonooxy)methyl)tetrahydrofuran-3-yl acetate
  • 2'-O-Acetyl-N-(2-methylpropanoyl)guanosine 5'-(dihydrogen phosphate)
  • 61561-83-9
  • {[(2R,3R,4R,5R)-4-(acetyloxy)-3-hydroxy-5-[2-(2-methylpropanamido)-6-oxo-6,9-dihydro-1H-purin-9-yl]oxolan-2-yl]methoxy}phosphonic acid
  • InChIKey:FOHRDFOXSSYBSI-ORXWAGORSA-N
  • Inchi:InChI=1S/C16H22N5O10P/c1-6(2)13(24)19-16-18-12-9(14(25)20-16)17-5-21(12)15-11(30-7(3)22)10(23)8(31-15)4-29-32(26,27)28/h5-6,8,10-11,15,23H,4H2,1-3H3,(H2,26,27,28)(H2,18,19,20,24,25)/t8-,10-,11-,15-/m1/s1
  • SMILES:CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)OC(=O)C
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 475.11056
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Rotatable Bond Count: 8
  • Monoisotopic Mass: 475.11042891g/mol
  • Heavy Atom Count: 32
  • Complexity: 847
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: -1.7
  • Topological Polar Surface Area: 211Ų

Experimental Properties

  • PSA: 210.9
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