Mrv0541 10241208142D          

 23 25  0  0  0  0            999 V2000
   -0.9754    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2450    2.7902    0.0000 C   0  0  1  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
   -2.2450    1.9652    0.0000 C   0  0  2  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
    1.3556    0.1271    0.0000 C   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
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   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
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    3.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.4803    0.0000 O   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
   -0.6455    1.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    3.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    1.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  3  1  0  0  0  0
  6 14  1  6  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  1  0  0  0
  9 19  1  1  0  0  0
 20 11  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000403

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(O)C=C[C@]([H])(NCC2=CNC3=C2C(O)=NC(=N)N3)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1

> <INCHI_KEY>
WYROLENTHWJFLR-ACLDMZEESA-N

> <FORMULA>
C12H15N5O3

> <MOLECULAR_WEIGHT>
277.2792

> <EXACT_MASS>
277.117489371

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.420174200194555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S)-5-[({4-hydroxy-2-imino-1H,2H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)amino]cyclopent-3-ene-1,2-diol

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.2461150371344083

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.312663071387448

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.484940211352416

> <JCHEM_PKA_STRONGEST_BASIC>
8.082502701801506

> <JCHEM_POLAR_SURFACE_AREA>
136.75

> <JCHEM_REFRACTIVITY>
83.9747

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S)-5-[({4-hydroxy-2-imino-1H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)amino]cyclopent-3-ene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01495

> <GENERIC_NAME>
Queuine

$$$$