4392
  -OEChem-04262413022D

 40 42  0     1  0  0  0  0  0999 V2000
    9.3412    1.9346    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    0.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    0.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    2.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    1.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9276    1.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    0.6728    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8550   -0.1372    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8578    1.4808    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8083    1.1702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6183    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    0.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -0.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    0.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    2.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731    2.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    2.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172    2.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744    0.5586    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 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAIAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB8AAAHgAACCAADBzhngY30LcMFxCgQyRjZICCgC0xEqAJ2CA4dJiLeKLAmZGeYAhvgALbyCfwsAIOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[3,4-dihydroxy-5-(5-methyl-1-benzimidazolyl)-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(5-methylbenzimidazol-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
HGUDFQQPANTQEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
344.07733788

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17N2O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
344.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.07733788

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  17  8
10  18  8
14  15  3
16  18  8
16  19  8
18  20  8
19  22  8
20  21  8
21  22  8
11  3  3
13  4  3
12  9  3
9  16  8
9  17  8

$$$$