Mrv2104 06072104262D          

 16 17  0  0  0  0            999 V2000
 9995.8930 9998.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1786 9998.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1786 9997.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8930 9997.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6074 9997.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6074 9998.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3920 9997.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8770 9998.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3921 9998.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8930 9999.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.177610000.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4619 9999.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.746710000.1716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.0313 9999.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.315710000.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.746710000.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  8  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  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
 13 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000795

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H](CO)CCNC1=NC=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1/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-/s2

> <INCHI_KEY>
XXFACTAYGKKOQB-JLDDOWRYNA-N

> <FORMULA>
C10H15N5O

> <MOLECULAR_WEIGHT>
221.264

> <EXACT_MASS>
221.127660123

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01020200237535081

> <JCHEM_AVERAGE_POLARIZABILITY>
23.566260444919735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-methyl-4-[(9H-purin-6-yl)amino]butan-1-ol

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.022884575666666813

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.47805708883866

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.869745628243596

> <JCHEM_PKA_STRONGEST_BASIC>
4.074040384480687

> <JCHEM_POLAR_SURFACE_AREA>
86.72

> <JCHEM_REFRACTIVITY>
62.366600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-methyl-4-(9H-purin-6-ylamino)butan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$