159961
  -OEChem-04232417312D

 29 30  0     1  0  0  0  0  0999 V2000
    6.6353   -0.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -2.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -3.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.9937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2781   -1.9442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -0.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714   -1.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -0.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029   -3.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739   -3.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 24  1  0  0  0  0
 12  2  1  6  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 23  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYF+L9MEgCoAQbxbAKAgC0REKABUCFoVBCDWBRAyEAURAgPIALRACAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-4-(6-aminopurin-9-yl)-2,3-bis(oxidanyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-4-adenin-9-yl-2,3-dihydroxy-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LIEMBEWXEZJEEZ-INEUFUBQSA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
253.08110385

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
253.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)CC(C(C(=O)O)O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.08110385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  1  5
13  14  8
14  17  8
12  2  6
5  13  8
5  15  8
6  14  8
6  15  8
7  13  8
7  18  8
8  17  8
8  18  8

$$$$