ChEBI


 27 29  0  0  1  0  0  0  0  0  1 V2000
    8.7188   -4.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567   -5.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015   -4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602   -3.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326   -6.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0395   -5.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -4.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7222   -3.3213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705   -6.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739   -7.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -3.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912   -4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2395   -7.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912   -3.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -2.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877   -7.2523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464   -5.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -7.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4843   -8.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877   -6.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -5.8179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -5.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946   -6.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946   -5.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <ID>
CHEBI:17985

> <NAME>
adenosine 3',5'-bismonophosphate

> <DEFINITION>
An adenosine bisphosphate having two monophosphate groups at the 3'- and 5'-positions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2475; CHEBI:13735; CHEBI:22240

> <SYNONYM>
Phosphoadenosine phosphate; PAP; Adenosine 3',5'-bisphosphate; 3'-Phosphoadenylate; 3'-phosphoadenylate

> <IUPAC_NAME>
adenosine 3',5'-bis(dihydrogen phosphate)

> <FORMULA>
C10H15N5O10P2

> <MASS>
427.20132

> <MONOISOTOPIC_MASS>
427.02942

> <CHARGE>
0

> <SMILES>
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O

> <INCHI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHIKEY>
WHTCPDAXWFLDIH-KQYNXXCUSA-N

> <CAS_REGISTRY_NUMBER>
1053-73-2

> <KEGG_COMPOUND_ACCESSION>
C00054

> <KNAPSACK_ACCESSION>
C00019352

> <PDBECHEM_ACCESSION>
A3P

$$$$