BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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ATP

Graphical representations:

ATP image

Molecular Formula: C10 H16 N5 O13 P3

Natural Isotopic Abundance Mass: 507.1810230000

Mono-Isotopic Molecular Masses:

  • C12N14: 506.995745157
  • C13N14: 517.029293535
  • C12N15: 511.980919623
  • C13N15: 522.0144680009

InCHi String: 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

isomeric SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

canonical SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

IUPAC: IUPAC systematic
[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid

PubChem Substance (SID):   85164860   148785   3304
PubChem Compound (CID):   5957
KEGG: Compound ID   C00002
CAS Registry IDs:   10168-83-9   16488-07-6   51569-41-6   56-65-5   71800-44-7   84412-18-0
PDB Chemical Component   ATP
Miscellaneous Databases and IDs:   CHEBI 15422   EINECS 200-283-2

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.