
  Mrv0541 10231218322D          

 28 29  0  0  0  0            999 V2000
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    1.1889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -3.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -3.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -2.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -0.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -0.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -2.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -3.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  4  8  1  1  0  0  0
 10  1  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  6  0  0  0
  3 16  1  6  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 22  4  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
  2 24  1  1  0  0  0
  3 25  1  1  0  0  0
  4 26  1  6  0  0  0
 27  7  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000584

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)([C@@]1([H])OC([H])(NC2=C(N)C(O)=NC(=N)N2)[C@]([H])(O)[C@]1([H])O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N5O8P/c10-1-5(13-9(11)14-6(1)17)12-7-3(16)2(15)4(22-7)8(18)23(19,20)21/h2-4,7-8,15-16,18H,10H2,(H2,19,20,21)(H4,11,12,13,14,17)/t2-,3+,4-,7?,8?/m0/s1

> <INCHI_KEY>
CIEXRWBOBYOQGW-DOAYSINJSA-N

> <FORMULA>
C9H16N5O8P

> <MOLECULAR_WEIGHT>
353.2258

> <EXACT_MASS>
353.073649025

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
30.007162891454186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4R)-5-[(5-amino-6-hydroxy-2-imino-2,3-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl](hydroxy)methyl}phosphonic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-4.434789593777724

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.7245205126871226

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2523010134216186

> <JCHEM_PKA_STRONGEST_BASIC>
21.88602730358451

> <JCHEM_POLAR_SURFACE_AREA>
233.96999999999997

> <JCHEM_REFRACTIVITY>
92.40949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R)-5-[(5-amino-6-hydroxy-2-imino-3H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl](hydroxy)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
