Mrv0541 08141218132D          

 27 28  0  0  0  0            999 V2000
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 C   0  0  0  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
    1.3693   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -4.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -1.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -2.3962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.9774    0.0000 N   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
    0.5846   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -4.3985    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6711   -1.5712    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    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
    1.2402   -0.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094   -2.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
  8 12  1  1  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  6  0  0  0
  5 16  1  6  0  0  0
 17  7  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  8  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
  2 24  1  6  0  0  0
  4 25  1  1  0  0  0
  5 26  1  1  0  0  0
  8 27  1  6  0  0  0
M  CHG  2  17  -1  18  -1
M  END
> <DATABASE_ID>
M2MDB003404

> <DATABASE_NAME>
M2MDB

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

> <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)/p-2/t2-,4-,5-,8-/m1/s1

> <INCHI_KEY>
OCLCLRXKNJCOJD-UMMCILCDSA-L

> <FORMULA>
C9H14N5O8P

> <MOLECULAR_WEIGHT>
351.2099

> <EXACT_MASS>
351.057998961

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
29.418298968291978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-6-{[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]amino}-2-imino-1,2-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-4.066786277594823

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.772095511240722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2251243123612077

> <JCHEM_PKA_STRONGEST_BASIC>
21.886020042150083

> <JCHEM_POLAR_SURFACE_AREA>
228.62999999999997

> <JCHEM_REFRACTIVITY>
102.2996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-6-{[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]amino}-2-imino-1H-pyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23014

> <GENERIC_NAME>
2,5-diamino-6-hydroxy-4-(5-phospho-D-ribosylamino)pyrimidine

$$$$