
  Mrv0541 02241222072D          

 23 24  0  0  0  0            999 V2000
   -0.2750   -1.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1375   -1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -1.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5125   -1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -0.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0201   -0.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7768   -0.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    2.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    1.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    1.8287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    0.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    2.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -0.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -0.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -0.6071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -1.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  3  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  6  0  0  0
  3  4  1  6  0  0  0
  6 18  1  1  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 11 16  2  0  0  0  0
 11 12  1  0  0  0  0
 16 14  1  0  0  0  0
 14  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000907

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)=C(N)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1

> <INCHI_KEY>
OCLCLRXKNJCOJD-UMMCILCDSA-N

> <FORMULA>
C9H16N5O8P

> <MOLECULAR_WEIGHT>
353.2258

> <EXACT_MASS>
353.073649025

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
29.649088130177986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-[(2,5-diamino-6-hydroxypyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-4.317772576068989

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.218845242424981

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.087763511424716

> <JCHEM_PKA_STRONGEST_BASIC>
6.251656737173173

> <JCHEM_POLAR_SURFACE_AREA>
226.52999999999994

> <JCHEM_REFRACTIVITY>
77.44329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-[(2,5-diamino-6-hydroxypyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
