643976
  -OEChem-05302104242D

 52 54  0     1  0  0  0  0  0999 V2000
    3.3100    3.6123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    1.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6565   -4.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    4.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    3.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -3.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680   -1.8530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741   -3.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0420    0.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9081   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0420   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -3.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680   -3.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741   -2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -0.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -0.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -1.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -4.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    1.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    0.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -2.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -3.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -4.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -4.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098   -3.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    4.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
 15  2  1  6  0  0  0
  2 40  1  0  0  0  0
 16  3  1  1  0  0  0
  3 42  1  0  0  0  0
 18  4  1  6  0  0  0
  4 43  1  0  0  0  0
  5 22  1  0  0  0  0
  6 28  2  0  0  0  0
  7 31  2  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  2  0  0  0  0
 13 20  2  0  0  0  0
 13 31  1  0  0  0  0
 14 28  1  0  0  0  0
 14 31  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 30  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
844

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAIAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQCCAADBzhmAYzwIPAAxCoQydydICCAAEhAgABiAEodIiLcCrA2ZGUYAhnhSLZyAfwkIIOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)-2,3,4-trihydroxypentyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>S</I>)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4S)-5-(2,4-diketo-7,8-dimethyl-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FVTCRASFADXXNN-SCRDCRAPSA-N

> <PUBCHEM_XLOGP3>
-2.6

> <PUBCHEM_EXACT_MASS>
456.10461526

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N4O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
456.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.10461526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  19  8
11  20  8
12  21  8
12  24  8
13  20  8
13  31  8
14  28  8
14  31  8
19  21  8
19  23  8
15  2  6
21  26  8
23  25  8
24  28  8
25  27  8
26  27  8
16  3  5
18  4  6

$$$$
