122280
  -OEChem-05092402362D

 37 39  0     1  0  0  0  0  0999 V2000
    5.9134    3.3034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146   -1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183    0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650    3.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    2.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -0.6524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8550   -0.9598    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8083    0.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8578    0.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5504    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595   -0.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -1.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    0.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    0.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    2.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    1.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -0.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    0.6808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    4.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  1  0  0  0
  3 31  1  0  0  0  0
 17  4  1  1  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  6 23  2  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 24  2  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  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 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  6  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgBgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECDWApAyCAeQIgPBSLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R)-5-(2,6-dioxo-3H-purin-9-yl)-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-(2,6-dioxo-3<I>H</I>-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DCTLYFZHFGENCW-LZGMGDPASA-N

> <PUBCHEM_XLOGP3>
-4

> <PUBCHEM_EXACT_MASS>
364.04201500

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N4O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
364.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
193

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.04201500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
16  11  3
11  20  8
11  21  8
12  20  8
12  24  8
13  21  8
13  22  8
14  23  8
14  24  8
18  19  6
20  22  8
22  23  8
15  3  5
17  4  5

$$$$