Mrv1652310211600032D          

 19 21  0  0  1  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -2.9890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5330   -2.1820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8185   -1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -4.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  1  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12353

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1CN(CC2=CNC3=C2N=CNC3=O)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1

> <INCHI_KEY>
AFNHHLILYQEHKK-BDAKNGLRSA-N

> <FORMULA>
C12H16N4O3

> <MOLECULAR_WEIGHT>
264.285

> <EXACT_MASS>
264.122240391

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.90482314363141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.7721522559999996

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.337832285382088

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.028735855557965

> <JCHEM_PKA_STRONGEST_BASIC>
7.474052174897783

> <JCHEM_POLAR_SURFACE_AREA>
100.95

> <JCHEM_REFRACTIVITY>
70.92160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12353

> <SECONDARY_ACCESSION_NUMBERS>
DB05568

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ulodesine

> <SYNONYMS>
4H-PYRROLO(3,2-D)PYRIMIDIN-4-ONE, 1,5-DIHYDRO-7-(((3R,4R)-3-HYDROXY-4-(HYDROXYMETHYL)-1-PYRROLIDINYL)METHYL)-; 7-(((3R,4R)-3-HYDROXY-4-(HYDROXYMETHYL)PYRROLIDIN-1-YL)METHYL(-1,5-DIHYDRO-4H-PYRROLO(3,2-D)PYRIMIDIN-4-ONE; 7-(((3R,4R)-3-HYDROXY-4-(HYDROXYMETHYL)PYRROLIDIN-1-YL)METHYL)-3,5-DIHYDRO-4H-PYRROLO(3,2-D)PYRIMIDIN-4-ONE; DADME-IMMUCILLIN H; Ulodesine

> <SALTS>
Ulodesine Hydrochloride

$$$$