Mrv0541 02231219482D          

 55 60  0  0  1  0            999 V2000
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    2.4712   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6877   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3469   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7635   -1.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4531   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2488   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9252    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2053    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM035573

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H]1[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=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

> <INCHI_KEY>
PNTZPNDMKHCLNV-MHARETSRSA-N

> <FORMULA>
C20H26N8O23P4

> <MOLECULAR_WEIGHT>
870.3553

> <EXACT_MASS>
870.006125226

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
66.69474288838627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-4.105088182333334

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7092644341982846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5886860404050442

> <JCHEM_POLAR_SURFACE_AREA>
446.7699999999999

> <JCHEM_REFRACTIVITY>
164.12959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[({[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
P1,P4-Bis(5'-xanthosyl) tetraphosphate

$$$$