Mrv0541 02231220522D          

 53 55  0  0  1  0            999 V2000
   24.1298   -4.3553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -4.0240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4271   -5.0468    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8485   -4.9000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360   -6.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997   -4.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -6.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7588   -5.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058   -3.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2406   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   -4.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6016   -5.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4650   -4.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9108   -5.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8609   -6.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9433   -4.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1853   -4.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116   -5.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3595   -4.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2023   -3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9678   -5.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9727   -4.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -7.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -8.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -7.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -8.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -9.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1975   -5.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0402   -4.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5532   -5.4212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0672   -6.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3374   -5.6775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5509   -6.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0057   -5.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761   -8.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0230   -5.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7761   -5.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2698   -4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3598   -4.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6861   -5.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4443   -4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8657   -4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6188   -5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2871   -4.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7085   -4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4616   -4.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8830   -4.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5513   -4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3043   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 12 40  1  0  0  0  0
 15 39  1  0  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 51  2  0  0  0  0
 22 53  1  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 41  1  0  0  0  0
 26 44  2  0  0  0  0
 27 41  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006807

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1

> <INCHI_KEY>
BERBFZCUSMQABM-UXYNFSPESA-N

> <FORMULA>
C24H40N7O18P3S

> <MOLECULAR_WEIGHT>
839.597

> <EXACT_MASS>
839.136337737

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.36896881072178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-7.55544617963302

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
178.60960000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006807

> <GENERIC_NAME>
3-Hydroxypropionyl-CoA

> <SYNONYMS>
3-Hydroxypropanoyl coenzymeA; 3-Hydroxypropanoyl-CoA; 3-Hydroxypropanoyl-Coenzyme A; 3-Hydroxypropionyl coenzyme A

$$$$