Mrv1652309042000352D          

 16 17  0  0  0  0            999 V2000
 9992.2555 9992.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5418 9992.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8274 9992.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1129 9992.5634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9989.3984 9992.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6840 9992.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1129 9993.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2555 9991.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2555 9989.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5398 9990.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5398 9990.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7552 9991.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9712 9990.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9712 9990.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7552 9989.8335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2396 9990.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  5  6  1  0  0  0  0
 11  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 13  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005015

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@H](CO)CCNC1=C2N=CN=C2N=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m0/s1

> <INCHI_KEY>
XXFACTAYGKKOQB-ZETCQYMHSA-N

> <FORMULA>
C10H15N5O

> <MOLECULAR_WEIGHT>
221.259

> <EXACT_MASS>
221.127660127

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.58615944894663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methyl-4-[(1H-purin-6-yl)amino]butan-1-ol

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.16829024433333312

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.478186304413434

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.122413964103642

> <JCHEM_PKA_STRONGEST_BASIC>
0.3994206647174189

> <JCHEM_POLAR_SURFACE_AREA>
86.72

> <JCHEM_REFRACTIVITY>
62.67709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-methyl-4-(1H-purin-6-ylamino)butan-1-ol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005015

> <GENERIC_NAME>
Dihydrozeatin

$$$$