Mrv0541 05311207132D          

 34 36  0  0  0  0            999 V2000
   -4.8316   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -2.2776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -3.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -2.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  1  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
  5 14  1  6  0  0  0
 15 10  1  0  0  0  0
 16  3  2  0  0  0  0
 16 10  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  2  0  0  0  0
 18  4  2  0  0  0  0
 18  7  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 12 19  1  1  0  0  0
 20  1  1  0  0  0  0
  8 21  1  6  0  0  0
  9 22  1  6  0  0  0
 23 13  2  0  0  0  0
 26  2  1  0  0  0  0
 27  6  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  2  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
  5 30  1  6  0  0  0
  6 31  1  6  0  0  0
  8 32  1  1  0  0  0
  9 33  1  1  0  0  0
 12 34  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB001407

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CO)C(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1

> <INCHI_KEY>
UVSYURUCZPPUQD-MACXSXHHSA-N

> <FORMULA>
C13H19N6O9P

> <MOLECULAR_WEIGHT>
434.2985

> <EXACT_MASS>
434.095112748

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
38.14421192693048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S)-2-amino-3-hydroxypropanoyl]oxy}({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-4.595926683570042

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45556025703738

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7658212309853814

> <JCHEM_PKA_STRONGEST_BASIC>
6.825811080662579

> <JCHEM_POLAR_SURFACE_AREA>
238.38999999999996

> <JCHEM_REFRACTIVITY>
92.61729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-seryl-AMP

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20608

> <GENERIC_NAME>
L-Seryl-AMP

$$$$