
 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3,7-dipropyl-

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.9858    0.9931   -1.4995 C   0  0  0  0  0
    2.5045    0.9714   -1.4602 C   0  0  0  0  0
    3.0281    1.0597   -0.0291 C   0  0  0  0  0
    4.4769    1.0568    0.0191 N   0  0  0  0  0
    5.2717    2.1744    0.0398 C   0  0  0  0  0
    6.5510    1.8615    0.0608 N   0  0  0  0  0
    6.5675    0.4996    0.0622 C   0  0  0  0  0
    5.3104   -0.0260    0.0414 C   0  0  0  0  0
    5.0570   -1.4242    0.0255 C   0  0  0  0  0
    3.9272   -1.9038   -0.0067 O   0  0  0  0  0
    6.2270   -2.1931    0.0410 N   0  0  0  0  0
    7.5400   -1.6866    0.0303 C   0  0  0  0  0
    8.5211   -2.4346   -0.0160 O   0  0  0  0  0
    7.6879   -0.2971    0.0667 N   0  0  0  0  0
    9.0227    0.2911    0.0129 C   0  0  0  0  0
    9.4838    0.5048   -1.4297 C   0  0  0  0  0
   10.8749    1.1130   -1.4874 C   0  0  0  0  0
    6.0430   -3.6315    0.0193 C   0  0  0  0  0
    0.6330    0.9364   -2.5341 H   0  0  0  0  0
    0.5951    1.9154   -1.0579 H   0  0  0  0  0
    0.5673    0.1438   -0.9504 H   0  0  0  0  0
    2.8926    1.8089   -2.0528 H   0  0  0  0  0
    2.8655    0.0539   -1.9400 H   0  0  0  0  0
    2.6651    0.2291    0.5849 H   0  0  0  0  0
    2.6870    1.9858    0.4491 H   0  0  0  0  0
    4.8700    3.1800    0.0314 H   0  0  0  0  0
    9.7252   -0.3734    0.5301 H   0  0  0  0  0
    9.0222    1.2385    0.5654 H   0  0  0  0  0
    8.7805    1.1621   -1.9546 H   0  0  0  0  0
    9.4837   -0.4500   -1.9687 H   0  0  0  0  0
   10.8971    2.0884   -0.9912 H   0  0  0  0  0
   11.1833    1.2542   -2.5280 H   0  0  0  0  0
   11.6082    0.4620   -1.0011 H   0  0  0  0  0
    6.9865   -4.1815    0.0584 H   0  0  0  0  0
    5.5096   -3.9054   -0.8965 H   0  0  0  0  0
    5.4278   -3.9240    0.8764 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7 14  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
M  END

>  <Chemical Name>
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3,7-dipropyl-

>  <PubChem CID>
10377425

>  <Formula>
C12H18N4O2

>  <Molecular Weight>
250.302000

>  <IUPAC Name>
1-methyl-3,7-dipropylpurine-2,6-dione

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C=NC2=C1C(=O)N(C(=O)N2CCC)C

>  <Isomeric SMILES>
CCCN1C=NC2=C1C(=O)N(C(=O)N2CCC)C

>  <InChI Std. ID>
InChI=1S/C12H18N4O2/c1-4-6-15-8-13-10-9(15)11(17)14(3)12(18)16(10)7-5-2/h8H,4-7H2,1-3H3

>  <InChI Key>
HERBEZMVPIUPHT-UHFFFAOYSA-N

