Mrv0541 02231217212D          

 40 43  0  0  1  0            999 V2000
   -3.2495    2.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565    2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    1.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    1.8780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379    1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309    0.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953    0.1324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3884   -0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -0.8596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5877   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.2721    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5712   -1.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -1.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -1.2721    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3173   -1.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -1.2721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4136   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -1.2721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1281   -2.0971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8426   -2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -2.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4136   -3.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -2.0971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0153   -2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -1.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2273   -2.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078   -0.5821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4283   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    2.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675    3.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    3.1697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 24 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  1  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04023

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8+,9-,10+,13+,15+/m0/s1

> <INCHI_KEY>
InChIKey=DNBSDUDYNPJVCN-KXHDAMSKSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
49.83489060451126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
619.056417359

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23N5O17P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-({[({[(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](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-5.228105531442327

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
619.3246

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.7705187470108554

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.897210282180735

> <JCHEM_PKA_STRONGEST_BASIC>
1.2984015764734096

> <JCHEM_POLAR_SURFACE_AREA>
344.49999999999994

> <JCHEM_REFRACTIVITY>
118.3787

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04023

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine 5'-(Trihydrogen Diphosphate), P'-D-Mannopyranosyl Ester

$$$$