Mrv1652309042000352D          

 36 39  0  0  0  0            999 V2000
 9999.269010001.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.269010000.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.980410000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.552510000.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9804 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.698110000.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5525 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4097 9999.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2690 9999.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.409710000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.083710002.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.786710000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.294510002.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8799 9997.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.072210000.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.1755 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6681 9997.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.357810000.4271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.8932 9999.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7692 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.639410000.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9442 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.6069 9999.6032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.194410000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.3205 9999.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.019410000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7916 9999.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1242 9999.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.3791 9998.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.2041 9998.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.4590 9999.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.172410000.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.505010000.8307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.759910001.6153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.584910001.6153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.839810000.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 12 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 36  4  1  6  0  0  0
 35 11  1  1  0  0  0
 33 12  1  6  0  0  0
 34 13  1  1  0  0  0
 28  8  1  6  0  0  0
 29 14  1  1  0  0  0
 31 16  1  6  0  0  0
 30 17  1  1  0  0  0
  4  7  1  0  0  0  0
  7  9  2  0  0  0  0
  9  5  1  0  0  0  0
  5  3  2  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  6 10  2  0  0  0  0
 10  8  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00868

> <DATABASE_NAME>
YMDB

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

> <INCHI_KEY>
RTQMRTSPTLIIHM-KEOHHSTQSA-N

> <FORMULA>
C15H23N5O14P2

> <MOLECULAR_WEIGHT>
559.3157

> <EXACT_MASS>
559.071673493

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39895987684972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-4.248617688907279

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.1481562688829214

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6471132589828303

> <JCHEM_PKA_STRONGEST_BASIC>
5.949904897345005

> <JCHEM_POLAR_SURFACE_AREA>
290.17

> <JCHEM_REFRACTIVITY>
122.5439

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Phosphoribosyl-AMP

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00868

> <GENERIC_NAME>
1-(5-phosphoribosyl)-5'-AMP

> <SYNONYMS>
1-(5-Phosphoribosyl)-AMP; 5-phosphoribosyl-AMP; N1-(5-Phospho-D-ribosyl)-AMP; Phosphoribosyl-AMP

$$$$