Mrv1652304202018272D          

 28 30  0  0  0  0            999 V2000
 9987.5047 9984.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2953 9984.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8027 9986.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5185 9985.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2323 9986.2738    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8217 9986.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9480 9985.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6468 9986.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.4166 9986.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.7500 9985.8705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9988.0046 9985.0869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9988.8285 9985.0869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9989.0831 9985.8705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.0333 9986.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0333 9987.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6062 9986.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6062 9987.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3197 9987.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8901 9985.8630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1767 9986.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1767 9987.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8901 9987.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7450 9989.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0301 9988.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7450 9988.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4600 9988.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1752 9988.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8901 9988.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11  1  1  1  0  0  0
 12  2  1  1  0  0  0
 13  3  1  6  0  0  0
 10 14  1  6  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
 19 16  1  0  0  0  0
 16 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 22 28  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042332

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
DUISZFLWBAPRBR-SDBHATRESA-N

> <FORMULA>
C15H22N5O7P

> <MOLECULAR_WEIGHT>
415.343

> <EXACT_MASS>
415.125685066

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73754594865307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-2.857238207207811

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.251748329837749

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2234660390076773

> <JCHEM_PKA_STRONGEST_BASIC>
3.7017886982986403

> <JCHEM_POLAR_SURFACE_AREA>
172.07999999999996

> <JCHEM_REFRACTIVITY>
98.6801

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Isopentenyl-AMP

> <JCHEM_VEBER_RULE>
0

> <NAME>
N6-(Δ2-isopentenyl)-adenosine 5'-monophosphate

$$$$