Mrv0541 05311207072D          

 38 40  0  0  0  0            999 V2000
    6.5990   -9.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -9.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8534   -9.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -9.3172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3147  -10.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7466  -10.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4010  -10.9626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2080  -11.1342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9930  -10.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4141  -11.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6205  -10.4197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7424   -9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742  -12.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556   -9.7297    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0279   -8.4922    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.4879  -13.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6604   -9.7905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9067  -11.7670    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   16.3278  -11.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4409  -10.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7879  -11.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5435  -11.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1678  -10.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7424  -10.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588  -10.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5838   -9.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858  -10.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0684   -9.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4569   -9.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713   -9.7297    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279  -10.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8182  -10.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5761  -10.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6888  -11.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0698  -11.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  1  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 17  4  1  0  0  0  0
  7 18  1  6  0  0  0
 19 16  2  0  0  0  0
 20  6  2  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 13  2  0  0  0  0
 22 16  1  0  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
 14 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 13  1  0  0  0  0
 27 15  2  0  0  0  0
 30  5  1  0  0  0  0
 31  8  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  2  0  0  0  0
 33 30  1  0  0  0  0
 33 32  1  0  0  0  0
  7 34  1  6  0  0  0
  8 35  1  6  0  0  0
 10 36  1  1  0  0  0
 11 37  1  1  0  0  0
 14 38  1  6  0  0  0
M  CHG  4  17   1  18   1  20   1  21  -1
M  RAD  1  20   2
M  END
> <DATABASE_ID>
M2MDB001366

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@]([NH3+])(CCCC[NH3+])C(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=[N+]C3=C2[N-]C(=N)N=C3O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N7O9P/c17-4-2-1-3-7(18)15(27)32-33(28,29)30-5-8-10(24)11(25)14(31-8)23-6-20-9-12(23)21-16(19)22-13(9)26/h6-8,10-11,14,24-25H,1-5,17-18H2,(H3-,19,21,22,26,28,29)/p+2/t7-,8-,10-,11-,14-/m1/s1

> <INCHI_KEY>
XRYPUFFHVWYVTB-BAYCTPFLSA-P

> <FORMULA>
C16H27N7O9P

> <MOLECULAR_WEIGHT>
492.4008

> <EXACT_MASS>
492.160787009

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.34908186423456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-5-{[({[(2R)-2,6-diazaniumylhexanoyl]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-2-imino-3,9-dihydro-2H-7λ⁵-purin-7-ylium-3-id-7-yl

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-9.088860551852115

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.4710522362851544

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9397928178154089

> <JCHEM_PKA_STRONGEST_BASIC>
10.220491565713157

> <JCHEM_POLAR_SURFACE_AREA>
261.2899999999999

> <JCHEM_REFRACTIVITY>
160.19880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-5-[({[(2R)-2,6-diammoniohexanoyl]oxy(hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-2-imino-3H-7λ⁵-purin-7-ylium-3-id-7-yl

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20562

> <GENERIC_NAME>
GMP-Lysine

$$$$