adenosine triphosphate | SBID = 1473 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2: 279.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): -5.7
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 7.0
Number of H-Bond Acceptors: 17.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 4.0
3D Volume/Å3: 319.7
Sum Formula: C10H16N5O13P3
M / g/mol: 507.18
Complexity: 800.0
Number of Conformers: 10.0

Identifiers

  • Tags: nucleotide
  • Name: adenosine triphosphate
  • Preferred Abbreviation: Adenosine triphosphate
  • IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
  • CAS:
  • CID: 5957
  • InChiKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
  • InChi: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
  • CanoSmiles: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
  • IsoSmiles: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N