
  Mrv0541 02241222182D          

 23 23  0  0  1  0            999 V2000
    4.4900   -4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -4.6267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -2.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -2.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -4.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -3.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -4.6267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -5.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -5.8643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4900   -6.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2044   -5.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -7.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7755   -7.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -7.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -6.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -8.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -2.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360   -7.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360   -7.9314    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -8.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -8.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 19  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  1  2  0  0  0  0
  2  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5  8  1  0  0  0  0
  8  3  1  0  0  0  0
  3  7  2  0  0  0  0
  5  6  2  0  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  6  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 21  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001586

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
RQRINYISXYAZKL-RPDRRWSUSA-N

> <FORMULA>
C9H17N4O9P

> <MOLECULAR_WEIGHT>
356.2264

> <EXACT_MASS>
356.073314674

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.106764712182944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S)-5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-5.751996526974422

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.353984645575001

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4914898899860298

> <JCHEM_PKA_STRONGEST_BASIC>
6.520324602692354

> <JCHEM_POLAR_SURFACE_AREA>
223.7

> <JCHEM_REFRACTIVITY>
82.35749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S)-5-[(5-amino-2,6-dioxo-1,3-dihydropyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
