70452145
  -OEChem-05122408582D

 37 39  0     1  0  0  0  0  0999 V2000
    6.0745   -0.9857    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    3.0869    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    2.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    2.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    2.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559   -1.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559   -2.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -2.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -4.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    0.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2693    1.2216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2665   -0.3965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3178    0.9142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5098    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395   -2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    0.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    1.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    0.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    1.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666    0.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    2.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -2.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -4.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -4.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    4.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    4.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
 15  4  1  1  0  0  0
  4 30  1  0  0  0  0
 16  5  1  1  0  0  0
  5 31  1  0  0  0  0
  6 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  6  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70452145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAEAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgBQCCABCByhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVDCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5S)-5-adenin-9-yl-5-bromo-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13BrN5O7P/c11-10(16-3-15-5-8(12)13-2-14-9(5)16)7(18)6(17)4(23-10)1-22-24(19,20)21/h2-4,6-7,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t4-,6-,7-,10+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FXNMDQZRUJDUQU-CRKDRTNXSA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
424.97360

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13BrN5O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
426.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3(C(C(C(O3)COP(=O)(O)O)O)O)Br)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)Br)N

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.97360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
17  1  5
10  20  8
10  21  8
11  21  8
11  22  8
12  20  8
12  24  8
13  23  8
13  24  8
18  19  6
20  22  8
22  23  8
15  4  5
16  5  5

$$$$