Mrv0541 02241220532D          

 38 40  0  0  0  0            999 V2000
    3.1817    3.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.9746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    1.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    3.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    3.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    4.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -1.3686    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -0.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -2.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180   -0.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -0.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998    0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3152    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -3.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9192    0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  9 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
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 23 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  0  0  0  0
 10 37  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025923

> <DATABASE_NAME>
chemdb

> <SMILES>
N.OCC1OC(C(O)C1OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N4O14P.H3N/c23-5-7-14(13(28)16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29;/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30);1H3

> <INCHI_KEY>
VPXDHZMLJOJKOX-UHFFFAOYSA-N

> <FORMULA>
C18H26N5O14P

> <MOLECULAR_WEIGHT>
567.3979

> <EXACT_MASS>
567.121387077

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.01486140680891

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid amine

> <JCHEM_LOGP>
-4.057512523333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.39981202893219

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.832841446814717

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981300711281209

> <JCHEM_POLAR_SURFACE_AREA>
253.95999999999998

> <JCHEM_REFRACTIVITY>
112.22509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Uricase

$$$$