
 alpha,beta-Methylene ATP

 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.5370    0.5706    1.7637 C   0  0  0  0  0
   -3.3576    1.0921    1.3595 N   0  0  0  0  0
   -2.3316    0.4271    1.9159 C   0  0  0  0  0
   -2.4017   -0.6283    2.8113 C   0  0  0  0  0
   -3.6856   -1.0710    3.1675 C   0  0  0  0  0
   -4.7554   -0.4580    2.6120 N   0  0  0  0  0
   -3.9084   -2.1266    4.0433 N   0  0  0  0  0
   -1.1411   -1.0527    3.1705 N   0  0  0  0  0
   -0.3215   -0.2623    2.5091 C   0  0  0  0  0
   -0.9932    0.6440    1.7300 N   0  0  0  0  0
   -0.4129    1.6110    0.8217 C   0  0  0  0  0
   -0.8493    3.0763    1.0262 C   0  0  0  0  0
    0.3992    3.8215    0.5744 C   0  0  0  0  0
    1.4939    2.9124    1.1394 C   0  0  0  0  0
    1.0325    1.5627    0.9405 O   0  0  0  0  0
    2.8752    3.0716    0.5197 C   0  0  0  0  0
    3.4155    4.3351    0.8610 O   0  0  0  0  0
    4.8631    4.7308    0.2842 P   0  0  0  0  0
    4.9483    4.6059   -1.2033 O   0  0  0  0  0
    5.2369    6.3173    0.9665 C   0  0  0  0  0
    5.3630    6.6286    2.7048 P   0  0  0  0  0
    5.4899    8.0663    3.0948 O   0  0  0  0  0
    4.0288    6.0027    3.3516 O   0  0  0  0  0
    6.4868    5.6739    3.3059 O   0  0  0  0  0
    8.0364    5.8072    2.9976 P   0  0  0  0  0
    8.4243    5.8652    1.5616 O   0  0  0  0  0
    8.5484    7.0405    3.8627 O   0  0  0  0  0
    8.6963    4.5770    3.7725 O   0  0  0  0  0
    5.8437    3.6847    1.0113 O   0  0  0  0  0
    0.4144    3.8700   -0.8538 O   0  0  0  0  0
   -1.1086    3.4128    2.3947 O   0  0  0  0  0
   -5.4287    1.0372    1.3538 H   0  0  0  0  0
   -4.8078   -2.5628    3.8910 H   0  0  0  0  0
   -3.1035   -2.7364    4.1420 H   0  0  0  0  0
    0.7601   -0.3086    2.5500 H   0  0  0  0  0
   -0.6480    1.2766   -0.1961 H   0  0  0  0  0
   -1.7350    3.3246    0.4317 H   0  0  0  0  0
    0.4614    4.8413    0.9677 H   0  0  0  0  0
    1.5670    3.0716    2.2234 H   0  0  0  0  0
    2.8391    2.9553   -0.5688 H   0  0  0  0  0
    3.5351    2.2836    0.8994 H   0  0  0  0  0
    4.4716    7.0023    0.5837 H   0  0  0  0  0
    6.1746    6.6508    0.5110 H   0  0  0  0  0
    3.9328    6.2559    4.2911 H   0  0  0  0  0
    9.4609    7.2941    3.6372 H   0  0  0  0  0
    8.6792    3.7650    3.2347 H   0  0  0  0  0
    5.8538    2.8230    0.5495 H   0  0  0  0  0
    1.1128    4.4974   -1.1186 H   0  0  0  0  0
   -1.9990    3.0697    2.6057 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 18 29  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
 30 48  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
alpha,beta-Methylene ATP

>  <PubChem CID>
91557

>  <Formula>
C11H18N5O12P3

>  <Molecular Weight>
505.209000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid

>  <XlogP>
-5.900

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

>  <InChI Key>
CAWZRIXWFRFUQB-IOSLPCCCSA-N

