Mrv0541 02231219092D          

 54 59  0  0  1  0            999 V2000
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   17.0122   -8.4044    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6852   -6.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5172  -16.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0255  -11.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9277  -10.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8091  -16.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8294   -5.5594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3141  -16.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8091  -18.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1495   -5.7028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307   -4.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5996  -17.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1382   -3.4789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2913   -4.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8851  -16.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8506  -15.8598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8520  -15.0347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0656  -16.1134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0679  -14.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4101   -5.1765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6948   -5.5878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0221   -5.7296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8650   -6.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8142  -13.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3117   -7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0285  -17.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1636   -4.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2906  -17.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0285  -17.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3141  -18.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5996  -17.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3180   -3.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 38  1  0  0  0  0
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  6 42  1  0  0  0  0
 35  7  1  1  0  0  0
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M  END
> <DATABASE_ID>
YMDB00599

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-51(36,37)48-53(40,41)50-54(42,43)49-52(38,39)45-2-7-11(32)13(34)19(47-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

> <INCHI_KEY>
SJXJAXXRDJWRCR-INFSMZHSSA-N

> <FORMULA>
C20H28N10O20P4

> <MOLECULAR_WEIGHT>
852.3864

> <EXACT_MASS>
852.043179434

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
68.65787530300975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-8.432029154314492

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.6730862145143544

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5964125225478187

> <JCHEM_PKA_STRONGEST_BASIC>
4.998791701627005

> <JCHEM_POLAR_SURFACE_AREA>
449.64999999999986

> <JCHEM_REFRACTIVITY>
167.09589999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00599

> <GENERIC_NAME>
P(1)-(5'-adenosyl),P(4)-(5'-guanosyl) tetraphosphate

> <SYNONYMS>
A(5')p4(5')G; P1-(5'-Adenosyl)-P5-(5'-guanosyl) pentaphosphate

$$$$