
 AC1L1CRI

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.7919   -2.9224    4.0870 C   0  0  0  0  0
    1.7472   -1.7245    3.4683 N   0  0  0  0  0
    1.5734   -1.8752    2.1443 C   0  0  0  0  0
    1.4663   -3.0676    1.4460 C   0  0  0  0  0
    1.5649   -4.2510    2.1986 C   0  0  0  0  0
    1.7089   -4.1547    3.5400 N   0  0  0  0  0
    1.4959   -5.5205    1.6362 N   0  0  0  0  0
    1.2604   -2.8328    0.1019 N   0  0  0  0  0
    1.2443   -1.5187   -0.0093 C   0  0  0  0  0
    1.4554   -0.8970    1.1931 N   0  0  0  0  0
    1.5049    0.5241    1.4421 C   0  0  0  0  0
    2.7047    1.2923    0.8579 C   0  0  0  0  0
    2.1326    2.7015    0.9158 C   0  0  0  0  0
    0.7003    2.4485    0.4209 C   0  0  0  0  0
    0.3052    1.1539    0.9197 O   0  0  0  0  0
   -0.3014    3.5246    0.8118 C   0  0  0  0  0
    0.1339    4.7672    0.2824 O   0  0  0  0  0
   -0.8321    6.0241    0.4903 P   0  0  0  0  0
   -1.0845    6.4359    1.8955 O   0  0  0  0  0
   -0.1511    7.1626   -0.3947 O   0  0  0  0  0
   -2.1416    5.6863   -0.3520 O   0  0  0  0  0
    2.1832    3.1634    2.2662 O   0  0  0  0  0
    2.9723    0.9390   -0.5008 O   0  0  0  0  0
    4.3002    1.5224   -1.1760 P   0  0  0  0  0
    4.3797    3.0028   -1.3099 O   0  0  0  0  0
    5.5123    0.8958   -0.3586 O   0  0  0  0  0
    4.3971    0.7816   -2.5819 O   0  0  0  0  0
    1.9074   -2.8949    5.1671 H   0  0  0  0  0
    1.2002   -6.2156    2.3085 H   0  0  0  0  0
    1.0520   -5.5264    0.7245 H   0  0  0  0  0
    1.0890   -0.9681   -0.9279 H   0  0  0  0  0
    1.4666    0.6718    2.5288 H   0  0  0  0  0
    3.5992    1.1401    1.4702 H   0  0  0  0  0
    2.6449    3.4319    0.2895 H   0  0  0  0  0
    0.7191    2.3663   -0.6739 H   0  0  0  0  0
   -0.4031    3.5975    1.9001 H   0  0  0  0  0
   -1.2897    3.2716    0.4125 H   0  0  0  0  0
    0.5524    7.6255    0.0948 H   0  0  0  0  0
   -2.8244    6.3692   -0.2286 H   0  0  0  0  0
    1.9607    4.1130    2.2603 H   0  0  0  0  0
    6.3563    1.3205   -0.5948 H   0  0  0  0  0
    4.0399    1.3329   -3.3027 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 28  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 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  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 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
AC1L1CRI

>  <PubChem CID>
2027

>  <Formula>
C10H15N5O10P2

>  <Molecular Weight>
427.203000

>  <IUPAC Name>
[2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

>  <XlogP>
-4.600

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

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

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

>  <InChI Std. ID>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)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)

>  <InChI Key>
AEOBEOJCBAYXBA-UHFFFAOYSA-N

