Mrv0541 02231218572D          

 49 54  0  0  1  0            999 V2000
   20.2366  -10.2198    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7751  -10.4785    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0805  -11.0598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0102   -7.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158   -8.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0304   -6.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8428   -8.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282   -6.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1804   -7.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5720   -9.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2902   -9.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9010  -10.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9902  -10.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1076  -10.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4829   -9.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1401   -9.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9942  -10.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1667  -11.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3908   -5.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2762   -7.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7233   -4.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9413   -7.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7678   -5.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4338   -5.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7678   -3.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1963   -5.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5302   -3.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9588   -5.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3159   -7.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2297   -7.8735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7282   -7.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3958   -7.6053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5623   -6.7175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4227   -8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0608   -7.6053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1408   -8.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0872   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6257   -9.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9428   -5.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0213   -6.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6370   -5.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6088   -7.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5302   -4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1963   -6.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9428   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7838   -5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1802   -4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0213   -5.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  2  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
 30  6  1  1  0  0  0
 31  7  1  1  0  0  0
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 33  9  1  6  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 20 40  1  0  0  0  0
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 37 39  1  1  0  0  0
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 41 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00134

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=C2N=CN([C@H]3O[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@H](O)[C@@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12+,13-,14+,19-,20+

> <INCHI_KEY>
QCICUPZZLIQAPA-WGIMJHEJSA-N

> <FORMULA>
C20H27N10O16P3

> <MOLECULAR_WEIGHT>
756.4071

> <EXACT_MASS>
756.081934402

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
62.1040745778475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4S,5S)-5-(6-amino-9H-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)phosphinic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-9.071529283792099

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.217888694784232

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9086468318712404

> <JCHEM_PKA_STRONGEST_BASIC>
5.294386571536737

> <JCHEM_POLAR_SURFACE_AREA>
387.4399999999998

> <JCHEM_REFRACTIVITY>
155.2309

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,5S)-5-(6-aminopurin-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)oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00134

> <GENERIC_NAME>
Diadenosine triphosphate

> <SYNONYMS>
Adenosine (5')triphospho(5')adenosine; Adenosine 5'-triphosphate 5'-adenosine; Adenosine(3)triphosphate adenosine; adenosine(5')triphospho(5')adenosine; Bis(Adenosine)-5'-triphosphate; P(1)-P(3)-bis(5'-adenosyl) triphosphate; P(1),P(3)-bis(5'-adenosyl) trihydrogen triphosphate; P(1),P(3)-bis(5'-adenosyl) triphosphate; P1,P3-Bis(5'-adenosyl) triphosphate

$$$$