2024
  -OEChem-05302104142D

 34 37  0     1  0  0  0  0  0999 V2000
    7.4712    1.1527    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.4026    1.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    1.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    3.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.6554    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9422    1.6554    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889    0.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9917    1.9660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6844    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    2.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    0.2521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    2.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    3.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    3.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2175    2.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    3.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJEgAAsAAAAAAASAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3<I>a</I>,4,6,6<I>a</I>-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-adenin-9-yl-2-hydroxy-2-keto-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl)methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
KMYWVDDIPVNLME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
329.05252012

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N5O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
329.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.05252012

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
10  18  8
10  22  8
11  21  8
11  22  8
16  17  3
18  20  8
20  21  8
13  3  3
14  4  3
15  8  3
8  18  8
8  19  8
9  19  8
9  20  8

$$$$
