Mrv0541 05301214432D          

 29 30  0  0  0  0            999 V2000
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.9140    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1218    2.0791    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0177    0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    2.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    2.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    1.4660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  1  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
  8 12  1  1  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
  6 14  1  1  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 22  4  1  0  0  0  0
 23  7  1  0  0  0  0
 23  8  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  2  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
  6 27  1  6  0  0  0
  7 28  1  6  0  0  0
  8 29  1  6  0  0  0
M  CHG  3  15  -1  17  -1  18  -1
M  END
> <DATABASE_ID>
M2MDB001249

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(O)C[C@]([H])(O[C@@]1([H])COP(O)(=O)OP([O-])([O-])=O)N1C=C(CO)C([O-])=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O12P2/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,20,21)(H,11,15,16)(H2,17,18,19)/p-3/t6-,7-,8-/m0/s1

> <INCHI_KEY>
JEXKSGKPLHRGPO-FXQIFTODSA-K

> <FORMULA>
C10H13N2O12P2

> <MOLECULAR_WEIGHT>
415.1639

> <EXACT_MASS>
414.994371914

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32600823873452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,4S,5S)-4-hydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-2.5776884519999994

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.19035267379113

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.771747080386624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.832648455061717

> <JCHEM_POLAR_SURFACE_AREA>
224.36999999999995

> <JCHEM_REFRACTIVITY>
87.56109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,4S,5S)-4-hydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-5-(hydroxymethyl)-2-oxopyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20428

> <GENERIC_NAME>
Hydroxymethyl-dCDP

$$$$