
 Ap3A

 76 81  0  0  0  0  0  0  0  0999 V2000
    4.4335    3.0543   -3.9963 C   0  0  0  0  0
    4.6653    3.0768   -2.6667 N   0  0  0  0  0
    3.7721    3.8642   -2.0431 C   0  0  0  0  0
    2.7137    4.5488   -2.6215 C   0  0  0  0  0
    2.5670    4.4306   -4.0132 C   0  0  0  0  0
    3.4618    3.6825   -4.6959 N   0  0  0  0  0
    1.5585    5.0711   -4.7264 N   0  0  0  0  0
    1.9951    5.2434   -1.6722 N   0  0  0  0  0
    2.6065    4.9781   -0.5377 C   0  0  0  0  0
    3.7171    4.1912   -0.7132 N   0  0  0  0  0
    4.6439    3.7381    0.3099 C   0  0  0  0  0
    6.0995    4.2511    0.2012 C   0  0  0  0  0
    6.3253    5.0724    1.4684 C   0  0  0  0  0
    4.9084    5.3142    1.9792 C   0  0  0  0  0
    4.1518    4.1499    1.6112 O   0  0  0  0  0
    4.7838    5.5776    3.4733 C   0  0  0  0  0
    5.4228    6.8042    3.7798 O   0  0  0  0  0
    5.5226    7.2797    5.3046 P   0  0  0  0  0
    6.1331    8.6300    5.4893 O   0  0  0  0  0
    4.0049    7.2412    5.8122 O   0  0  0  0  0
    6.2335    6.1202    6.1212 O   0  0  0  0  0
    7.7823    5.8027    5.9333 P   0  0  0  0  0
    8.2039    5.6550    4.5083 O   0  0  0  0  0
    8.5169    7.0092    6.6814 O   0  0  0  0  0
    8.0378    4.5600    6.8826 O   0  0  0  0  0
    9.4328    3.8518    7.1159 P   0  0  0  0  0
   10.1801    3.3930    5.9128 O   0  0  0  0  0
   10.2892    4.8940    7.9779 O   0  0  0  0  0
    9.1442    2.7076    8.2126 O   0  0  0  0  0
   10.2035    1.7913    8.4692 C   0  0  0  0  0
    9.8301    0.8197    9.5844 C   0  0  0  0  0
    9.4331    1.4432   10.9293 C   0  0  0  0  0
    8.7189    0.2693   11.5780 C   0  0  0  0  0
    7.9177   -0.2583   10.3720 C   0  0  0  0  0
    8.7088    0.0008    9.1823 O   0  0  0  0  0
    7.5673   -1.6599   10.4366 N   0  0  0  0  0
    7.9103   -2.6527    9.5593 C   0  0  0  0  0
    7.4188   -3.8214    9.9198 N   0  0  0  0  0
    6.7112   -3.5648   11.0758 C   0  0  0  0  0
    6.8015   -2.2267   11.4188 C   0  0  0  0  0
    6.2711   -1.6217   12.4936 N   0  0  0  0  0
    5.5818   -2.5051   13.2464 C   0  0  0  0  0
    5.4154   -3.8295   13.0424 N   0  0  0  0  0
    5.9689   -4.3863   11.9402 C   0  0  0  0  0
    5.7963   -5.7488   11.7347 N   0  0  0  0  0
    9.7042   -0.6567   12.0570 O   0  0  0  0  0
    8.5082    2.5276   10.8315 O   0  0  0  0  0
    7.1101    4.2979    2.3758 O   0  0  0  0  0
    6.3661    5.0706   -0.9380 O   0  0  0  0  0
    5.1212    2.4550   -4.5862 H   0  0  0  0  0
    1.8173    5.2144   -5.6932 H   0  0  0  0  0
    1.1641    5.8598   -4.2243 H   0  0  0  0  0
    2.2882    5.3333    0.4340 H   0  0  0  0  0
    4.6124    2.6427    0.2954 H   0  0  0  0  0
    6.7761    3.3874    0.1550 H   0  0  0  0  0
    6.8515    6.0153    1.2766 H   0  0  0  0  0
    4.4833    6.1671    1.4345 H   0  0  0  0  0
    5.2169    4.7597    4.0595 H   0  0  0  0  0
    3.7240    5.6391    3.7468 H   0  0  0  0  0
    3.6500    8.1441    5.9130 H   0  0  0  0  0
    8.6753    7.7831    6.1081 H   0  0  0  0  0
   11.2186    4.9188    7.6792 H   0  0  0  0  0
   11.1014    2.3529    8.7485 H   0  0  0  0  0
   10.3999    1.2350    7.5478 H   0  0  0  0  0
   10.6727    0.1323    9.7321 H   0  0  0  0  0
   10.3129    1.7834   11.4844 H   0  0  0  0  0
    8.0732    0.5616   12.4120 H   0  0  0  0  0
    6.9828    0.3025   10.2482 H   0  0  0  0  0
    8.5161   -2.4719    8.6795 H   0  0  0  0  0
    5.1029   -2.1017   14.1346 H   0  0  0  0  0
    5.5833   -6.2409   12.5921 H   0  0  0  0  0
    6.4920   -6.1538   11.1178 H   0  0  0  0  0
    9.2325   -1.3167   12.6007 H   0  0  0  0  0
    8.5249    2.8696    9.9156 H   0  0  0  0  0
    7.5835    4.9197    2.9783 H   0  0  0  0  0
    7.3189    4.9803   -1.1321 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 50  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 51  1  0  0  0
  7 52  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
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 11 54  1  0  0  0
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 12 55  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 56  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
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 16 17  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
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 26 29  1  0  0  0
 26 28  1  0  0  0
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 29 30  1  0  0  0
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 31 65  1  0  0  0
 32 33  1  0  0  0
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 33 34  1  0  0  0
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 36 37  1  0  0  0
 37 38  2  0  0  0
 37 69  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
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 43 44  2  0  0  0
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M  END

>  <Chemical Name>
Ap3A

>  <PubChem CID>
165381

>  <Formula>
C20H27N10O16P3

>  <Molecular Weight>
756.411000

>  <IUPAC Name>
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-7.200

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)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)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

>  <InChI Key>
QCICUPZZLIQAPA-XPWFQUROSA-N

