
  Mrv0541 10101211212D          

 39 43  0  0  0  0            999 V2000
   -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
   -1.8505   -3.7149    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
   -1.1831   -3.2299    0.0000 C   0  0  2  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
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3836    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8860    2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    3.2318    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
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  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
    0.1536    1.3672    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
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    4.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    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
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    2.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -3.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    2.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -4.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    2.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    3.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -3.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    3.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  1  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
 16 22  1  1  0  0  0
 23  3  1  0  0  0  0
  8 24  1  6  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 11 27  1  6  0  0  0
 28 15  1  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 30 12  1  0  0  0  0
 30 13  1  0  0  0  0
  5 31  1  6  0  0  0
 32  7  1  0  0  0  0
  8 33  1  1  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 11 36  1  1  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 16 39  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB003576

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C12OC1([H])C([H])(NCC1=CN(C3=C1C(O)=NC(=N)N3)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]1([H])O)C([H])(O)C2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N5O8/c18-17-20-14-6(15(28)21-17)4(1-19-7-9(25)10(26)13-12(7)30-13)2-22(14)16-11(27)8(24)5(3-23)29-16/h2,5,7-13,16,19,23-27H,1,3H2,(H3,18,20,21,28)/t5-,7?,8-,9?,10?,11-,12?,13?,16-/m1/s1

> <INCHI_KEY>
RRCFLRBBBFZLSB-MPMHWICOSA-N

> <FORMULA>
C17H23N5O8

> <MOLECULAR_WEIGHT>
425.3932

> <EXACT_MASS>
425.154662737

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
41.18359305382266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[({7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-imino-1H,2H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)amino]-6-oxabicyclo[3.1.0]hexane-2,3-diol

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-3.4946819818691113

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.333533899256668

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.117179608114126

> <JCHEM_PKA_STRONGEST_BASIC>
7.186945777177899

> <JCHEM_POLAR_SURFACE_AREA>
208.33999999999997

> <JCHEM_REFRACTIVITY>
108.66729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-imino-1H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)amino]-6-oxabicyclo[3.1.0]hexane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
