Mrv0541 10231212382D          

 52 55  0  0  0  0            999 V2000
    5.9366   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4615   -0.0769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331    0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282   -3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8463   -2.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   -3.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    6.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    7.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    5.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    5.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    6.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    5.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571   -2.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    6.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    5.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927   -2.9981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    6.7795    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    4.9402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    6.3379    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -1.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6725   -1.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    0.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    0.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  6  2  1  1  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
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 20 13  1  0  0  0  0
 15 20  1  1  0  0  0
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  9 22  1  6  0  0  0
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  5 45  1  6  0  0  0
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  8 47  1  1  0  0  0
  9 48  1  1  0  0  0
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 51 14  1  0  0  0  0
 15 52  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000631

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=CN(C3=N)C2([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1

> <INCHI_KEY>
RKNHJBVBFHDXGR-MRUDJCSFSA-N

> <FORMULA>
C15H25N5O20P4

> <MOLECULAR_WEIGHT>
719.2755

> <EXACT_MASS>
719.004334313

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
56.942302583185054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-{1-[(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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-4.97749496791006

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.189598508470489

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6576975395106115

> <JCHEM_PKA_STRONGEST_BASIC>
1.71492247925932

> <JCHEM_POLAR_SURFACE_AREA>
383.2300000000001

> <JCHEM_REFRACTIVITY>
144.28969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Phosphoribosyl-ATP

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04138

> <GENERIC_NAME>
Phosphoribosyl-ATP

$$$$