Mrv0541 02231219052D          

 44 46  0  0  1  0            999 V2000
    1.5579    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.3953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5579    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    2.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    0.6240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8394    4.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    4.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1285    0.6240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4520   -0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    3.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    4.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    1.1041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -2.3141    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -1.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -3.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -1.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -3.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -2.2991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000362

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16?,20-/m1/s1

> <INCHI_KEY>
KDTSHFARGAKYJN-DRCCLKDXSA-N

> <FORMULA>
C21H35N7O13P2S

> <MOLECULAR_WEIGHT>
687.554

> <EXACT_MASS>
687.148877955

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
62.511555462818166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-5.9076537384858065

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.67370554197563

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8645139120142344

> <JCHEM_PKA_STRONGEST_BASIC>
4.996844040758531

> <JCHEM_POLAR_SURFACE_AREA>
300.0299999999999

> <JCHEM_REFRACTIVITY>
151.86729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01373

> <GENERIC_NAME>
Dephospho-CoA

$$$$