649960
  -OEChem-05082413412D

 44 45  0     0  0  0  0  0  0999 V2000
    3.7320    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.6329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    1.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374    1.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    1.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293    2.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948    2.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    3.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    2.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -2.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -1.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -1.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910   -2.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -3.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -2.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
649960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQAAAADQjBlgQDsBfMEACoAQdwdACAgC0HEKABUIGoVECASAhAyCAUAIgIFyLAAGAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-isopentyl-3-methyl-8-(propylamino)purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-7-(3-methylbutyl)-8-(propylamino)purine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-7-(3-methylbutyl)-8-(propylamino)purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
3-methyl-7-(3-methylbutyl)-8-(propylamino)purine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-7-(3-methylbutyl)-8-(propylamino)purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-isoamyl-3-methyl-8-(propylamino)xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H23N5O2/c1-5-7-15-13-16-11-10(19(13)8-6-9(2)3)12(20)17-14(21)18(11)4/h9H,5-8H2,1-4H3,(H,15,16)(H,17,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
QSODLGCSJCVGHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
293.18517499

> <PUBCHEM_MOLECULAR_FORMULA>
C14H23N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
293.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC1=NC2=C(N1CCC(C)C)C(=O)NC(=O)N2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC1=NC2=C(N1CCC(C)C)C(=O)NC(=O)N2C

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.18517499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  16  8
3  11  8
3  12  8
4  13  8
4  18  8
5  12  8
5  13  8
7  16  8
7  18  8

$$$$