Mrv0541 02231219112D          

 46 51  0  0  1  0            999 V2000
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   19.2131   -7.2098    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0572  -14.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5523  -12.1041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0572  -11.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5523  -13.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1221   -4.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4297   -3.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3426  -13.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5827   -4.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6282  -11.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1564   -6.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9767   -6.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3136   -5.7401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9862   -5.5981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8109   -9.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5951  -10.2414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5937  -11.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8086  -11.3199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2332   -5.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5572   -9.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6094   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
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  1 12  2  0  0  0  0
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  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0001501

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-13(43-45(35,36)37)12(6(1-31)41-19)44-46(38,39)40-2-7-10(32)11(33)18(42-7)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

> <INCHI_KEY>
LHSVDZHIRYSVJP-INFSMZHSSA-N

> <FORMULA>
C20H26N10O14P2

> <MOLECULAR_WEIGHT>
692.4266

> <EXACT_MASS>
692.110518614

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
58.46537490195167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-4-[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-7.191176514286031

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.80024073406189

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4704143104873313

> <JCHEM_PKA_STRONGEST_BASIC>
4.874613585196113

> <JCHEM_POLAR_SURFACE_AREA>
356.59

> <JCHEM_REFRACTIVITY>
145.35009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-4-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001501

> <GENERIC_NAME>
Guanosine diphosphate adenosine

$$$$