
 MLS002279973

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.7383    0.4767   -0.8324 C   0  0  0  0  0
    3.4775   -0.7122   -0.9927 O   0  0  0  0  0
    3.6145   -0.9100   -2.3981 C   0  0  0  0  0
    2.5175   -1.7815   -3.0115 C   0  0  0  0  0
    2.3245   -1.2913   -4.3484 O   0  0  0  0  0
    2.6951    0.1030   -4.3633 C   0  0  0  0  0
    3.3387    0.4359   -3.0158 C   0  0  0  0  0
    2.3883    1.0342   -2.0945 O   0  0  0  0  0
    3.4946    0.3199   -5.5449 N   0  0  0  0  0
    2.9839    0.6283   -6.7804 C   0  0  0  0  0
    3.9282    0.7409   -7.6894 N   0  0  0  0  0
    5.0991    0.4669   -7.0144 C   0  0  0  0  0
    4.8489    0.2025   -5.6775 C   0  0  0  0  0
    5.7492   -0.1056   -4.7297 N   0  0  0  0  0
    6.9950   -0.1526   -5.2472 C   0  0  0  0  0
    7.3819    0.0713   -6.5206 N   0  0  0  0  0
    6.4375    0.3960   -7.4320 C   0  0  0  0  0
    6.8354    0.6146   -8.7457 N   0  0  0  0  0
    2.8454   -3.2727   -2.9955 C   0  0  0  0  0
    3.0586   -3.7565   -1.6810 O   0  0  0  0  0
    1.7771   -3.9813   -0.6974 S   0  0  0  0  0
    0.7734   -4.6111   -1.5399 O   0  0  0  0  0
    2.3020   -4.7883    0.3894 O   0  0  0  0  0
    1.4143   -2.6169   -0.2978 O   0  0  0  0  0
    3.4709    1.4637    0.0695 C   0  0  0  0  0
    1.0000    0.0000    0.0000 K   0  0  0  0  0
    0.0877   -0.7237   -1.0225 H   0  0  0  0  0
    0.2963    1.3413    0.3332 H   0  0  0  0  0
    1.2266   -0.7858    1.3160 H   0  0  0  0  0
    4.6123   -1.2904   -2.6343 H   0  0  0  0  0
    1.5675   -1.6252   -2.4966 H   0  0  0  0  0
    1.7732    0.6852   -4.4860 H   0  0  0  0  0
    4.1985    1.1108   -3.0534 H   0  0  0  0  0
    1.9225    0.7468   -6.9611 H   0  0  0  0  0
    7.7906   -0.4028   -4.5505 H   0  0  0  0  0
    7.7112    0.1504   -8.9492 H   0  0  0  0  0
    6.0795    0.4846   -9.4102 H   0  0  0  0  0
    3.7631   -3.4500   -3.5686 H   0  0  0  0  0
    2.0692   -3.8481   -3.5128 H   0  0  0  0  0
    4.4397    1.7317   -0.3657 H   0  0  0  0  0
    3.6678    1.0220    1.0519 H   0  0  0  0  0
    2.8980    2.3872    0.1948 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
M  CHG  2  25  -1  27   1
M  END

>  <Chemical Name>
MLS002279973

>  <PubChem CID>
44143727

>  <Formula>
C13H16KN5O7S

>  <Molecular Weight>
425.457000

>  <IUPAC Name>
potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1(OC2C(OC(C2O1)N3C=NC4=C3N=CN=C4N)COS(=O)(=O)[O-])C.[K+]

>  <Isomeric SMILES>
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C3N=CN=C4N)COS(=O)(=O)[O-])C.[K+]

>  <InChI Std. ID>
InChI=1S/C13H17N5O7S.K/c1-13(2)24-8-6(3-22-26(19,20)21)23-12(9(8)25-13)18-5-17-7-10(14)15-4-16-11(7)18;/h4-6,8-9,12H,3H2,1-2H3,(H2,14,15,16)(H,19,20,21);/q;+1/p-1/t6-,8-,9-,12-;/m1./s1

>  <InChI Key>
BSTPAKBASXXZHO-OUTCZKRVSA-M

