Mrv0541 02231216172D          

 38 41  0  0  1  0            999 V2000
   -7.2947    4.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802    3.6955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8657    4.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513    3.6955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4368    4.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    3.6955    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3098    4.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348    2.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    3.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    3.6955    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7059    4.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    2.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789    4.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    3.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    4.1080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0637    4.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    5.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1557    4.3855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9762    4.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    3.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7752    2.9654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    5.8536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    6.8457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    7.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    6.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    7.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    7.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    8.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    7.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    8.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513    2.8705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4368    2.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    2.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8657    1.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802    2.8705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2947    2.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02547

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10+,11-,14+,15+/m0/s1

> <INCHI_KEY>
InChIKey=LQEBEXMHBLQMDB-DNTSILOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
50.19557329841414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
589.082238179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25N5O15P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-4.4509850446956

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
589.3417

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.166428108296552

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.931546324256617

> <JCHEM_PKA_STRONGEST_BASIC>
1.3106689567971397

> <JCHEM_POLAR_SURFACE_AREA>
307.20000000000005

> <JCHEM_REFRACTIVITY>
116.96760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-5'-Diphosphate-Rhamnose

$$$$