Mrv1652303082006172D          

 23 24  0  0  0  0            999 V2000
   -0.7260    3.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    2.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    1.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0354   -0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -0.9067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1945   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -2.9953    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -3.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -2.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -0.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6003   -1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1549    0.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    0.3627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    2.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  6  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 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>
11

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.99048991004865

> <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-oxo-1,6-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-4.229207798436231

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.240036904309666

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.052770410004614

> <JCHEM_PKA_STRONGEST_BASIC>
1.7093533470768942

> <JCHEM_POLAR_SURFACE_AREA>
221.98

> <JCHEM_REFRACTIVITY>
82.05649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
APy

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20058

> <GENERIC_NAME>
2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone

$$$$