70800352
  -OEChem-04192423472D

 49 52  0     1  0  0  0  0  0999 V2000
    6.4504    3.9864    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    0.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552    1.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    3.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    4.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020    4.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    3.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.2273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    0.0306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3919   -0.2768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3452    1.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3947    1.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -5.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508   -0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    1.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    1.4393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -3.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -4.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -5.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -5.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -1.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414   -1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408   -0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    2.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    2.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6526   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915    2.2337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -2.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587    5.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
 17  4  1  6  0  0  0
  4 44  1  0  0  0  0
  5 23  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  0  0  0  0
 16  9  1  6  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  0  0  0  0
 10 42  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 24  2  0  0  0  0
 12 28  1  0  0  0  0
 13 26  1  0  0  0  0
 13 28  2  0  0  0  0
 14 28  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 23  1  6  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70800352

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAIAAAAAAAAAAAAAGAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAADHzhlwYH8L/MFxCgQQZhZICAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)-9-purinyl]-3,4-dihydroxy-4-methyl-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,5R)-5-[2-azanyl-6-(cyclopropylamino)purin-9-yl]-4-methyl-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21N6O7P/c1-14(22)9(21)7(4-26-28(23,24)25)27-12(14)20-5-16-8-10(17-6-2-3-6)18-13(15)19-11(8)20/h5-7,9,12,21-22H,2-4H2,1H3,(H2,23,24,25)(H3,15,17,18,19)/t7-,9+,12-,14?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDGGIMYSXQXCRF-LEIJXIBVSA-N

> <PUBCHEM_XLOGP3_AA>
-2.5

> <PUBCHEM_EXACT_MASS>
416.12093403

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21N6O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
416.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(OC1N2C=NC3=C(N=C(N=C32)N)NC4CC4)COP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)N)NC4CC4)COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
198

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.12093403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  25  8
11  27  8
12  24  8
12  28  8
13  26  8
13  28  8
18  23  6
24  25  8
25  26  8
15  3  3
17  4  6
16  9  6
9  24  8
9  27  8

$$$$