
  Mrv0541 02241203542D          

 36 39  0  0  1  0            999 V2000
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    9.4944  -11.8942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6739  -11.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3031   -9.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0568   -9.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3225   -8.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2292   -7.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9069  -14.0377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7319  -14.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444  -13.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2839  -14.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9514  -13.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124  -15.4578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6644  -16.0708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3587  -15.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5875  -17.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 31 32  1  0  0  0  0
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  4 15  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000630

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN([C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14+,15-/m1/s1

> <INCHI_KEY>
RTQMRTSPTLIIHM-ZTRAZTMKSA-N

> <FORMULA>
C15H23N5O14P2

> <MOLECULAR_WEIGHT>
559.3157

> <EXACT_MASS>
559.071673493

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
47.36369935890859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-{1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-4.149310210733646

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3143781972709245

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8147047194117563

> <JCHEM_PKA_STRONGEST_BASIC>
5.949913710325414

> <JCHEM_POLAR_SURFACE_AREA>
290.16999999999996

> <JCHEM_REFRACTIVITY>
122.54389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-{1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-iminopurin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
