Structure #1
  Mrv0541 02241207092D          

 47 51  0  0  0  0            999 V2000
  -10.4658   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5498   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8856  -10.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1333   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991  -11.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6259   -0.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7145   -0.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8746    0.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856  -11.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991  -10.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098   -3.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991   -7.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -9.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4534    0.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000  -12.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7890   -5.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1481   -5.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723   -7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8823   -4.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199   -7.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0548   -6.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9685   -5.5395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3873   -6.8449    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2910   -1.7727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8846   -3.2643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  2 40  1  0  0  0  0
  3  7  1  0  0  0  0
  3 41  1  0  0  0  0
  4 24  2  0  0  0  0
  4 30  1  0  0  0  0
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  7 10  1  0  0  0  0
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  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
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 15 30  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 27  1  0  0  0  0
 20 29  1  0  0  0  0
 36 44  1  0  0  0  0
 37 44  2  0  0  0  0
 38 45  1  0  0  0  0
 39 45  2  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001121

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C1NC(=N)N=C2O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4,6-7,10-11,18,25,31-33H,2-3H2,(H,36,37)(H,38,39)(H3,22,27,29,35)(H4,21,23,26,28,34)

> <INCHI_KEY>
MNEQOJMCKOBWNR-UHFFFAOYSA-N

> <FORMULA>
C20H24N10O13P2S2

> <MOLECULAR_WEIGHT>
738.541

> <EXACT_MASS>
738.044095308

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
64.66263464935089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][2-hydroxy-4-(4-hydroxy-2-imino-1,2,5,8-tetrahydropteridin-6-yl)-3,4-disulfanylidenebutoxy]phosphinic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-2.9565893760526354

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.05999640858071

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.481970106942929

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000487135813

> <JCHEM_POLAR_SURFACE_AREA>
351.03000000000003

> <JCHEM_REFRACTIVITY>
195.57470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2-hydroxy-4-(4-hydroxy-2-imino-5,8-dihydro-1H-pteridin-6-yl)-3,4-disulfanylidenebutoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
